(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-N-[(2S)-1-[[(3S,6S,9S,12S,15R)-3-benzyl-9,12-bis(hydroxymethyl)-6-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxopropan-2-yl]butanediamide

C38H58N10O12S — CID 10191219

IUPAC(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-N-[(2S)-1-[[(3S,6S,9S,12S,15R)-3-benzyl-9,12-bis(hydroxymethyl)-6-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxopropan-2-yl]butanediamide
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)CN)C(C)C)CSC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C38H58N10O12S/c1-18(2)11-22-33(55)44-24(12-21-9-7-6-8-10-21)38(60)61-17-27(36(58)46-26(16-50)35(57)45-25(15-49)34(56)42-22)47-31(53)20(5)41-32(54)23(13-28(40)51)43-37(59)30(19(3)4)48-29(52)14-39/h6-10,18-20,22-27,30,49-50H,11-17,39H2,1-5H3,(H2,40,51)(H,41,54)(H,42,56)(H,43,59)(H,44,55)(H,45,57)(H,46,58)(H,47,53)(H,48,52)/t20-,22-,23-,24-,25-,26-,27-,30-/m0/s1
InChIKeyGOMDIOPXFUESDK-NWHYMTRRSA-N
MW879.01 g/mol
LogP-5.08
Rot. Bonds17

About (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-N-[(2S)-1-[[(3S,6S,9S,12S,15R)-3-benzyl-9,12-bis(hydroxymethyl)-6-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxopropan-2-yl]butanediamide

(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-N-[(2S)-1-[[(3S,6S,9S,12S,15R)-3-benzyl-9,12-bis(hydroxymethyl)-6-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxopropan-2-yl]butanediamide (PubChem CID 10191219) has the molecular formula C38H58N10O12S and a molecular weight of 879.01 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-N-[(2S)-1-[[(3S,6S,9S,12S,15R)-3-benzyl-9,12-bis(hydroxymethyl)-6-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxopropan-2-yl]butanediamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-N-[(2S)-1-[[(3S,6S,9S,12S,15R)-3-benzyl-9,12-bis(hydroxymethyl)-6-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxopropan-2-yl]butanediamide
PubChem CID10191219
Molecular FormulaC38H58N10O12S
Molecular Weight879.01 g/mol
Exact Mass878.40
IUPAC Name(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-N-[(2S)-1-[[(3S,6S,9S,12S,15R)-3-benzyl-9,12-bis(hydroxymethyl)-6-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxopropan-2-yl]butanediamide
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)CN)C(C)C)CSC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C38H58N10O12S/c1-18(2)11-22-33(55)44-24(12-21-9-7-6-8-10-21)38(60)61-17-27(36(58)46-26(16-50)35(57)45-25(15-49)34(56)42-22)47-31(53)20(5)41-32(54)23(13-28(40)51)43-37(59)30(19(3)4)48-29(52)14-39/h6-10,18-20,22-27,30,49-50H,11-17,39H2,1-5H3,(H2,40,51)(H,41,54)(H,42,56)(H,43,59)(H,44,55)(H,45,57)(H,46,58)(H,47,53)(H,48,52)/t20-,22-,23-,24-,25-,26-,27-,30-/m0/s1
InChIKeyGOMDIOPXFUESDK-NWHYMTRRSA-N
XLogP-5.08
TPSA359.44 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.01
LogP ≤ 5-5.08
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-N-[(2S)-1-[[(3S,6S,9S,12S,15R)-3-benzyl-9,12-bis(hydroxymethyl)-6-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxopropan-2-yl]butanediamide with MolForge

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Related Compounds

Polymyxin B
CID 49800004
Eledoisin
CID 10328936
Polymyxin
CID 3083714
Senktide
CID 108147
Polymyxin B1-d3
CID 4868
Aerosporin
CID 5702105
Polymyxin B1
CID 11228650
Natriuretic Peptide, C-Type
CID 16179407
Disomotide
CID 657090
Prosaptide
CID 16137682
Kassinin
CID 45749
Neuropeptide S
CID 44123843

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-N-[(2S)-1-[[(3S,6S,9S,12S,15R)-3-benzyl-9,12-bis(hydroxymethyl)-6-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxopropan-2-yl]butanediamide?
The IUPAC name of (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-N-[(2S)-1-[[(3S,6S,9S,12S,15R)-3-benzyl-9,12-bis(hydroxymethyl)-6-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxopropan-2-yl]butanediamide (CID 10191219) is (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-N-[(2S)-1-[[(3S,6S,9S,12S,15R)-3-benzyl-9,12-bis(hydroxymethyl)-6-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxopropan-2-yl]butanediamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-N-[(2S)-1-[[(3S,6S,9S,12S,15R)-3-benzyl-9,12-bis(hydroxymethyl)-6-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxopropan-2-yl]butanediamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-N-[(2S)-1-[[(3S,6S,9S,12S,15R)-3-benzyl-9,12-bis(hydroxymethyl)-6-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxopropan-2-yl]butanediamide is CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)CN)C(C)C)CSC(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-N-[(2S)-1-[[(3S,6S,9S,12S,15R)-3-benzyl-9,12-bis(hydroxymethyl)-6-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxopropan-2-yl]butanediamide?
The InChIKey is GOMDIOPXFUESDK-NWHYMTRRSA-N. The full InChI is InChI=1S/C38H58N10O12S/c1-18(2)11-22-33(55)44-24(12-21-9-7-6-8-10-21)38(60)61-17-27(36(58)46-26(16-50)35(57)45-25(15-49)34(56)42-22)47-31(53)20(5)41-32(54)23(13-28(40)51)43-37(59)30(19(3)4)48-29(52)14-39/h6-10,18-20,22-27,30,49-50H,11-17,39H2,1-5H3,(H2,40,51)(H,41,54)(H,42,56)(H,43,59)(H,44,55)(H,45,57)(H,46,58)(H,47,53)(H,48,52)/t20-,22-,23-,24-,25-,26-,27-,30-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-N-[(2S)-1-[[(3S,6S,9S,12S,15R)-3-benzyl-9,12-bis(hydroxymethyl)-6-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxopropan-2-yl]butanediamide?
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-N-[(2S)-1-[[(3S,6S,9S,12S,15R)-3-benzyl-9,12-bis(hydroxymethyl)-6-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxopropan-2-yl]butanediamide has a molecular weight of 879.01 g/mol, XLogP of -5.08, 17 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-N-[(2S)-1-[[(3S,6S,9S,12S,15R)-3-benzyl-9,12-bis(hydroxymethyl)-6-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxopropan-2-yl]butanediamide is sourced from PubChem (CID 10191219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).