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125441-00-1 molecular structure
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4-carbamoyl-2-{2-[2-(4-carboxy-2-{4-carboxy-2-[(1-{2-[4-carboxy-2-(4-carboxy-2-{2-[3-carboxy-2-(2-acetamidoacetamido)propanamido]-3-phenylpropanamido}butanamido)butanamido]-3-methylpentanoyl}pyrrolidin-2-yl)formamido]butanamido}butanamido)-3-[4-(sulfooxy)phenyl]propanamido]-4-methylpentanamido}butanoic acid

ChemBase ID: 132453
Molecular Formular: C68H95N13O29S
Molecular Mass: 1590.6166
Monoisotopic Mass: 1589.60793509
SMILES and InChIs

SMILES:
CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(cc1)OS(=O)(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C
Canonical SMILES:
CCC(C(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCC(=O)N)CC(C)C)Cc1ccc(cc1)OS(=O)(=O)O)CCC(=O)O)CCC(=O)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C)CC(=O)O)Cc1ccccc1)CCC(=O)O)CCC(=O)O)C
InChI:
InChI=1S/C68H95N13O29S/c1-6-35(4)57(80-61(98)43(22-27-55(91)92)73-58(95)40(19-24-52(85)86)74-63(100)46(30-37-11-8-7-9-12-37)79-65(102)48(32-56(93)94)71-51(84)33-70-36(5)82)67(104)81-28-10-13-49(81)66(103)75-42(21-26-54(89)90)59(96)72-41(20-25-53(87)88)60(97)78-47(31-38-14-16-39(17-15-38)110-111(107,108)109)64(101)77-45(29-34(2)3)62(99)76-44(68(105)106)18-23-50(69)83/h7-9,11-12,14-17,34-35,40-49,57H,6,10,13,18-33H2,1-5H3,(H2,69,83)(H,70,82)(H,71,84)(H,72,96)(H,73,95)(H,74,100)(H,75,103)(H,76,99)(H,77,101)(H,78,97)(H,79,102)(H,80,98)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,105,106)(H,107,108,109)
InChIKey:
XYECDVVWKGPHGI-UHFFFAOYSA-N

Cite this record

CBID:132453 http://www.chembase.cn/molecule-132453.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-carbamoyl-2-{2-[2-(4-carboxy-2-{4-carboxy-2-[(1-{2-[4-carboxy-2-(4-carboxy-2-{2-[3-carboxy-2-(2-acetamidoacetamido)propanamido]-3-phenylpropanamido}butanamido)butanamido]-3-methylpentanoyl}pyrrolidin-2-yl)formamido]butanamido}butanamido)-3-[4-(sulfooxy)phenyl]propanamido]-4-methylpentanamido}butanoic acid
IUPAC Traditional name
4-carbamoyl-2-{2-[2-(4-carboxy-2-{4-carboxy-2-[(1-{2-[4-carboxy-2-(4-carboxy-2-{2-[3-carboxy-2-(2-acetamidoacetamido)propanamido]-3-phenylpropanamido}butanamido)butanamido]-3-methylpentanoyl}pyrrolidin-2-yl)formamido]butanamido}butanamido)-3-[4-(sulfooxy)phenyl]propanamido]-4-methylpentanamido}butanoic acid
Synonyms
Acetyl-[Tyr(SO3H)63]-Hirudin Fragment 54-65
CAS Number
125441-00-1
MDL Number
MFCD00076566
PubChem SID
24895786
162226730
PubChem CID
16133075

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
H7144 external link Add to cart Please log in.
Data Source Data ID
PubChem 16133075 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.0350964  H Acceptors 28 
H Donor 19  LogD (pH = 5.5) -16.533081 
LogD (pH = 7.4) -26.40494  Log P -5.0522323 
Molar Refractivity 373.6982 cm3 Polarizability 147.47516 Å3
Polar Surface Area 670.9 Å2 Rotatable Bonds 50 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥95% (HPLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - H7144 external link
Amino Acid Sequence
Acetyl-Gly-Asp-Phe-Glu-Glu-Ile-Pro-Glu-Glu-Tyr(SO3H)-Leu-Gln

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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