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76901-59-2 molecular structure
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3-[2-(2-aminoacetamido)-3-phenylpropanamido]-3-[(1-{[2-carbamoyl-1-({[({[({1-[(carboxymethyl)carbamoyl]-2-methylpropyl}carbamoyl)methyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)ethyl]carbamoyl}-3-methylbutyl)carbamoyl]propanoic acid

ChemBase ID: 131469
Molecular Formular: C38H57N11O14
Molecular Mass: 891.92448
Monoisotopic Mass: 891.40864556
SMILES and InChIs

SMILES:
CC(C)CC(C(=O)NC(CC(=O)N)C(=O)NCC(=O)NCC(=O)NCC(=O)NC(C(C)C)C(=O)NCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)CN
Canonical SMILES:
NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NCC(=O)NC(C(=O)NCC(=O)O)C(C)C)CC(=O)N)CC(C)C)CC(=O)O)Cc1ccccc1
InChI:
InChI=1S/C38H57N11O14/c1-19(2)10-22(46-37(62)25(13-31(55)56)48-36(61)23(45-27(51)14-39)11-21-8-6-5-7-9-21)35(60)47-24(12-26(40)50)34(59)43-16-29(53)41-15-28(52)42-17-30(54)49-33(20(3)4)38(63)44-18-32(57)58/h5-9,19-20,22-25,33H,10-18,39H2,1-4H3,(H2,40,50)(H,41,53)(H,42,52)(H,43,59)(H,44,63)(H,45,51)(H,46,62)(H,47,60)(H,48,61)(H,49,54)(H,55,56)(H,57,58)
InChIKey:
NURUARRJQOZSIF-UHFFFAOYSA-N

Cite this record

CBID:131469 http://www.chembase.cn/molecule-131469.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[2-(2-aminoacetamido)-3-phenylpropanamido]-3-[(1-{[2-carbamoyl-1-({[({[({1-[(carboxymethyl)carbamoyl]-2-methylpropyl}carbamoyl)methyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)ethyl]carbamoyl}-3-methylbutyl)carbamoyl]propanoic acid
IUPAC Traditional name
3-[2-(2-aminoacetamido)-3-phenylpropanamido]-3-({1-[(2-carbamoyl-1-{[({[({[1-(carboxymethylcarbamoyl)-2-methylpropyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)methyl]carbamoyl}ethyl)carbamoyl]-3-methylbutyl}carbamoyl)propanoic acid
Synonyms
Speract
Gly-Phe-Asp-Leu-Asn-Gly-Gly-Gly-Val-Gly
CAS Number
76901-59-2
PubChem SID
162225747
PubChem CID
21945652

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
G9773 external link Add to cart Please log in.
Data Source Data ID
PubChem 21945652 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4169796  H Acceptors 15 
H Donor 13  LogD (pH = 5.5) -10.259534 
LogD (pH = 7.4) -12.056447  Log P -9.114657 
Molar Refractivity 214.8856 cm3 Polarizability 84.40056 Å3
Polar Surface Area 405.61 Å2 Rotatable Bonds 28 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety 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

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - G9773 external link
Biochem/physiol Actions
Stimulates the respiration, motility, and cyclic nucleotide metabolism of sea urchin spermatozoa

REFERENCES

REFERENCES

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PATENTS

PATENTS

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