(2S,3S)-2-[[(4S,7S,10S,13R)-13-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-10-[(2S)-butan-2-yl]-7-(1H-imidazol-5-ylmethyl)-6,9,12-trioxo-1-thia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-3-methylpentanoic acid

C40H67N13O11S — CID 44552802

IUPAC(2S,3S)-2-[[(4S,7S,10S,13R)-13-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-10-[(2S)-butan-2-yl]-7-(1H-imidazol-5-ylmethyl)-6,9,12-trioxo-1-thia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1CCSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(=O)O
InChIInChI=1S/C40H67N13O11S/c1-7-20(5)30-38(62)49-26(14-22-16-44-18-46-22)35(59)48-25(34(58)53-31(39(63)64)21(6)8-2)11-13-65-17-27(36(60)52-30)50-37(61)29(19(3)4)51-33(57)24(10-9-12-45-40(42)43)47-32(56)23(41)15-28(54)55/h16,18-21,23-27,29-31H,7-15,17,41H2,1-6H3,(H,44,46)(H,47,56)(H,48,59)(H,49,62)(H,50,61)(H,51,57)(H,52,60)(H,53,58)(H,54,55)(H,63,64)(H4,42,43,45)/t20-,21-,23-,24-,25-,26-,27-,29-,30-,31-/m0/s1
InChIKeyPAZKWFTWPCRZKS-YDKLPSQESA-N
MW938.12 g/mol
LogP-2.83
Rot. Bonds22

About (2S,3S)-2-[[(4S,7S,10S,13R)-13-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-10-[(2S)-butan-2-yl]-7-(1H-imidazol-5-ylmethyl)-6,9,12-trioxo-1-thia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[(4S,7S,10S,13R)-13-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-10-[(2S)-butan-2-yl]-7-(1H-imidazol-5-ylmethyl)-6,9,12-trioxo-1-thia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-3-methylpentanoic acid (PubChem CID 44552802) has the molecular formula C40H67N13O11S and a molecular weight of 938.12 g/mol. Its IUPAC name is (2S,3S)-2-[[(4S,7S,10S,13R)-13-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-10-[(2S)-butan-2-yl]-7-(1H-imidazol-5-ylmethyl)-6,9,12-trioxo-1-thia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[(4S,7S,10S,13R)-13-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-10-[(2S)-butan-2-yl]-7-(1H-imidazol-5-ylmethyl)-6,9,12-trioxo-1-thia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-3-methylpentanoic acid
PubChem CID44552802
Molecular FormulaC40H67N13O11S
Molecular Weight938.12 g/mol
Exact Mass937.48
IUPAC Name(2S,3S)-2-[[(4S,7S,10S,13R)-13-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-10-[(2S)-butan-2-yl]-7-(1H-imidazol-5-ylmethyl)-6,9,12-trioxo-1-thia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1CCSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(=O)O
InChIInChI=1S/C40H67N13O11S/c1-7-20(5)30-38(62)49-26(14-22-16-44-18-46-22)35(59)48-25(34(58)53-31(39(63)64)21(6)8-2)11-13-65-17-27(36(60)52-30)50-37(61)29(19(3)4)51-33(57)24(10-9-12-45-40(42)43)47-32(56)23(41)15-28(54)55/h16,18-21,23-27,29-31H,7-15,17,41H2,1-6H3,(H,44,46)(H,47,56)(H,48,59)(H,49,62)(H,50,61)(H,51,57)(H,52,60)(H,53,58)(H,54,55)(H,63,64)(H4,42,43,45)/t20-,21-,23-,24-,25-,26-,27-,29-,30-,31-/m0/s1
InChIKeyPAZKWFTWPCRZKS-YDKLPSQESA-N
XLogP-2.83
TPSA397.40 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500938.12
LogP ≤ 5-2.83
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S,3S)-2-[[(4S,7S,10S,13R)-13-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-10-[(2S)-butan-2-yl]-7-(1H-imidazol-5-ylmethyl)-6,9,12-trioxo-1-thia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid
CID 145455752
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18255053
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18493238
2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
CID 18493258
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid
CID 18748321
(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid
CID 145454354
(2S)-2-[[(4R,7S,10S,13S,16S,19S,22S,25S,28R)-28-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-13,22-bis[(2S)-butan-2-yl]-10,25-bis[3-(diaminomethylideneamino)propyl]-6,9,12,15,18,21,24,27-octaoxo-7,16,19-tri(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 46735191
2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid
CID 22701138
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18493213
2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid
CID 22652655
(3S)-3-amino-4-[[(2S)-1-[[(4R,7S,10S)-10-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-7-[(4-hydroxyphenyl)methyl]-5,8-dioxo-1,2-dithia-6,9-diazacyclododec-4-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 14756121
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid
CID 18250136

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(4S,7S,10S,13R)-13-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-10-[(2S)-butan-2-yl]-7-(1H-imidazol-5-ylmethyl)-6,9,12-trioxo-1-thia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[(4S,7S,10S,13R)-13-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-10-[(2S)-butan-2-yl]-7-(1H-imidazol-5-ylmethyl)-6,9,12-trioxo-1-thia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-3-methylpentanoic acid (CID 44552802) is (2S,3S)-2-[[(4S,7S,10S,13R)-13-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-10-[(2S)-butan-2-yl]-7-(1H-imidazol-5-ylmethyl)-6,9,12-trioxo-1-thia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[(4S,7S,10S,13R)-13-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-10-[(2S)-butan-2-yl]-7-(1H-imidazol-5-ylmethyl)-6,9,12-trioxo-1-thia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[(4S,7S,10S,13R)-13-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-10-[(2S)-butan-2-yl]-7-(1H-imidazol-5-ylmethyl)-6,9,12-trioxo-1-thia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H]1CCSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[(4S,7S,10S,13R)-13-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-10-[(2S)-butan-2-yl]-7-(1H-imidazol-5-ylmethyl)-6,9,12-trioxo-1-thia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-3-methylpentanoic acid?
The InChIKey is PAZKWFTWPCRZKS-YDKLPSQESA-N. The full InChI is InChI=1S/C40H67N13O11S/c1-7-20(5)30-38(62)49-26(14-22-16-44-18-46-22)35(59)48-25(34(58)53-31(39(63)64)21(6)8-2)11-13-65-17-27(36(60)52-30)50-37(61)29(19(3)4)51-33(57)24(10-9-12-45-40(42)43)47-32(56)23(41)15-28(54)55/h16,18-21,23-27,29-31H,7-15,17,41H2,1-6H3,(H,44,46)(H,47,56)(H,48,59)(H,49,62)(H,50,61)(H,51,57)(H,52,60)(H,53,58)(H,54,55)(H,63,64)(H4,42,43,45)/t20-,21-,23-,24-,25-,26-,27-,29-,30-,31-/m0/s1.
What are the key properties of (2S,3S)-2-[[(4S,7S,10S,13R)-13-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-10-[(2S)-butan-2-yl]-7-(1H-imidazol-5-ylmethyl)-6,9,12-trioxo-1-thia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[(4S,7S,10S,13R)-13-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-10-[(2S)-butan-2-yl]-7-(1H-imidazol-5-ylmethyl)-6,9,12-trioxo-1-thia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-3-methylpentanoic acid has a molecular weight of 938.12 g/mol, XLogP of -2.83, 22 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(4S,7S,10S,13R)-13-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-10-[(2S)-butan-2-yl]-7-(1H-imidazol-5-ylmethyl)-6,9,12-trioxo-1-thia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 44552802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).