N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazole-2-carboxamide

C31H41N9O5S — CID 127037700

IUPACN-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazole-2-carboxamide
SMILESNCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1nccs1)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C31H41N9O5S/c32-15-5-4-9-23(38-27(42)24(10-6-16-37-31(34)35)39-29(44)30-36-17-18-46-30)28(43)40-25(26(33)41)21-11-13-22(14-12-21)45-19-20-7-2-1-3-8-20/h1-3,7-8,11-14,17-18,23-25H,4-6,9-10,15-16,19,32H2,(H2,33,41)(H,38,42)(H,39,44)(H,40,43)(H4,34,35,37)/t23-,24-,25+/m0/s1
InChIKeyQFKQHFWRPNYALX-CCDWMCETSA-N
MW651.79 g/mol
LogP0.83
Rot. Bonds19

About N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazole-2-carboxamide

N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazole-2-carboxamide (PubChem CID 127037700) has the molecular formula C31H41N9O5S and a molecular weight of 651.79 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazole-2-carboxamide
PubChem CID127037700
Molecular FormulaC31H41N9O5S
Molecular Weight651.79 g/mol
Exact Mass651.30
IUPAC NameN-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazole-2-carboxamide
SMILESNCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1nccs1)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C31H41N9O5S/c32-15-5-4-9-23(38-27(42)24(10-6-16-37-31(34)35)39-29(44)30-36-17-18-46-30)28(43)40-25(26(33)41)21-11-13-22(14-12-21)45-19-20-7-2-1-3-8-20/h1-3,7-8,11-14,17-18,23-25H,4-6,9-10,15-16,19,32H2,(H2,33,41)(H,38,42)(H,39,44)(H,40,43)(H4,34,35,37)/t23-,24-,25+/m0/s1
InChIKeyQFKQHFWRPNYALX-CCDWMCETSA-N
XLogP0.83
TPSA242.93 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.79
LogP ≤ 50.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

(6S,8aS)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[3-(4-methoxyphenyl)propanoyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 44338385
N'-(2-Methoxyethyl)-N'-[(4-methoxyphenyl)[(2-methylbutan-2-YL)carbamoyl]methyl]-N-(1,3-thiazol-2-YL)succinamide
CID 3205555
N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazole-4-carboxamide
CID 127037699
N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazole-2-carboxamide
CID 127038504
N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-1-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazole-2-carboxamide
CID 127038505
N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazole-5-carboxamide
CID 127039442
N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazole-2-carboxamide
CID 127039816
(2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-oxo-2-(1,3-thiazol-2-ylmethylamino)ethyl]-2-phenylpropanamide
CID 162659346
(2R)-2-amino-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]ethyl]-3-(1,3-thiazol-4-yl)propanamide
CID 51355882
N-Cyclohexylcarbamoylmethyl-N-(4-methoxy-benzyl)-N'-thiazol-2-yl-succinamide
CID 3205439
N-(2-Methoxy-ethyl)-N-[(2-methoxy-ethylcarbamoyl)-(4-methoxy-phenyl)-methyl]-N'-thiazol-2-yl-succinamide
CID 3205598
N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazole-2-carboxamide
CID 155549021

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazole-2-carboxamide (CID 127037700) is N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazole-2-carboxamide is NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1nccs1)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazole-2-carboxamide?
The InChIKey is QFKQHFWRPNYALX-CCDWMCETSA-N. The full InChI is InChI=1S/C31H41N9O5S/c32-15-5-4-9-23(38-27(42)24(10-6-16-37-31(34)35)39-29(44)30-36-17-18-46-30)28(43)40-25(26(33)41)21-11-13-22(14-12-21)45-19-20-7-2-1-3-8-20/h1-3,7-8,11-14,17-18,23-25H,4-6,9-10,15-16,19,32H2,(H2,33,41)(H,38,42)(H,39,44)(H,40,43)(H4,34,35,37)/t23-,24-,25+/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazole-2-carboxamide?
N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazole-2-carboxamide has a molecular weight of 651.79 g/mol, XLogP of 0.83, 19 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 127037700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).