Home > Compound List > Compound details
77128-75-7 molecular structure
click picture or here to close

2-{[1-(6-amino-2-{[1-(2-amino-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}hexanoyl)pyrrolidin-2-yl]formamido}-N-{3-carbamoyl-1-[(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}(methyl)carbamoyl)-2-phenylethyl]carbamoyl}-2-phenylethyl)carbamoyl]propyl}pentanediamide

ChemBase ID: 103833
Molecular Formular: C64H100N18O13S
Molecular Mass: 1361.6566
Monoisotopic Mass: 1360.74379635
SMILES and InChIs

SMILES:
CSCCC(NC(=O)C(CC(C)C)NC(=O)CN(C)C(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(N)CCCNC(=N)N)C(=O)N
Canonical SMILES:
NCCCCC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(CC(=O)NC(C(=O)NC(C(=O)N)CCSC)CC(C)C)C)Cc1ccccc1)Cc1ccccc1)CCC(=O)N)CCC(=O)N)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)N
InChI:
InChI=1S/C64H100N18O13S/c1-38(2)34-46(57(89)74-42(54(69)86)28-33-96-4)73-53(85)37-80(3)62(94)48(36-40-18-9-6-10-19-40)79-58(90)47(35-39-16-7-5-8-17-39)78-56(88)43(24-26-51(67)83)75-55(87)44(25-27-52(68)84)76-59(91)50-23-15-32-82(50)63(95)45(21-11-12-29-65)77-60(92)49-22-14-31-81(49)61(93)41(66)20-13-30-72-64(70)71/h5-10,16-19,38,41-50H,11-15,20-37,65-66H2,1-4H3,(H2,67,83)(H2,68,84)(H2,69,86)(H,73,85)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,88)(H,79,90)(H4,70,71,72)
InChIKey:
CMARLNZAQITWSL-UHFFFAOYSA-N

Cite this record

CBID:103833 http://www.chembase.cn/molecule-103833.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[1-(6-amino-2-{[1-(2-amino-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}hexanoyl)pyrrolidin-2-yl]formamido}-N-{3-carbamoyl-1-[(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}(methyl)carbamoyl)-2-phenylethyl]carbamoyl}-2-phenylethyl)carbamoyl]propyl}pentanediamide
IUPAC Traditional name
2-{[1-(6-amino-2-{[1-(2-amino-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}hexanoyl)pyrrolidin-2-yl]formamido}-N-{3-carbamoyl-1-[(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}(methyl)carbamoyl)-2-phenylethyl]carbamoyl}-2-phenylethyl)carbamoyl]propyl}pentanediamide
Synonyms
[Sar9]-SUBSTANCE P
Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Sar-Leu-Met-NH2
Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Sar-Leu-Met-NH2
[Sar9]-Substance P
CAS Number
77128-75-7
MDL Number
MFCD00080118
PubChem SID
162102938
24899717
PubChem CID
5049868

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5049868 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.49007  H Acceptors 18 
H Donor 15  LogD (pH = 5.5) -12.331716 
LogD (pH = 7.4) -10.226671  Log P -5.5302444 
Molar Refractivity 367.038 cm3 Polarizability 139.29059 Å3
Polar Surface Area 507.84 Å2 Rotatable Bonds 42 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C expand Show data source
MSDS Link
Download expand Show data source
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
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - S6636 external link
Biochem/physiol Actions
NK-1 receptor agonist.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Sandberg, B.E.B., et al., Eur. J. Biochem., 114: 329, (1981).
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle