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

C31H41N9O5S — CID 127039442

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-5-carboxamide
SMILESNCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1cncs1)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C31H41N9O5S/c32-15-5-4-9-23(38-28(42)24(10-6-16-37-31(34)35)39-30(44)25-17-36-19-46-25)29(43)40-26(27(33)41)21-11-13-22(14-12-21)45-18-20-7-2-1-3-8-20/h1-3,7-8,11-14,17,19,23-24,26H,4-6,9-10,15-16,18,32H2,(H2,33,41)(H,38,42)(H,39,44)(H,40,43)(H4,34,35,37)/t23-,24-,26+/m0/s1
InChIKeyDFVRYGLRYIUMJA-KYPHJKQUSA-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-5-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-5-carboxamide (PubChem CID 127039442) 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-5-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-5-carboxamide
PubChem CID127039442
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-5-carboxamide
SMILESNCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1cncs1)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C31H41N9O5S/c32-15-5-4-9-23(38-28(42)24(10-6-16-37-31(34)35)39-30(44)25-17-36-19-46-25)29(43)40-26(27(33)41)21-11-13-22(14-12-21)45-18-20-7-2-1-3-8-20/h1-3,7-8,11-14,17,19,23-24,26H,4-6,9-10,15-16,18,32H2,(H2,33,41)(H,38,42)(H,39,44)(H,40,43)(H4,34,35,37)/t23-,24-,26+/m0/s1
InChIKeyDFVRYGLRYIUMJA-KYPHJKQUSA-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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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-5-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-5-carboxamide (CID 127039442) 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-5-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-5-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-5-carboxamide is NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1cncs1)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-5-carboxamide?
The InChIKey is DFVRYGLRYIUMJA-KYPHJKQUSA-N. The full InChI is InChI=1S/C31H41N9O5S/c32-15-5-4-9-23(38-28(42)24(10-6-16-37-31(34)35)39-30(44)25-17-36-19-46-25)29(43)40-26(27(33)41)21-11-13-22(14-12-21)45-18-20-7-2-1-3-8-20/h1-3,7-8,11-14,17,19,23-24,26H,4-6,9-10,15-16,18,32H2,(H2,33,41)(H,38,42)(H,39,44)(H,40,43)(H4,34,35,37)/t23-,24-,26+/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-5-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-5-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-5-carboxamide is sourced from PubChem (CID 127039442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).