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

C32H40F3N9O5S — CID 127039816

About 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

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 (PubChem CID 127039816) has the molecular formula C32H40F3N9O5S and a molecular weight of 719.79 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 127039816
• Molecular Formula: C32H40F3N9O5S
• Molecular Weight: 719.79 g/mol
• Exact Mass: 719.28
• IUPAC Name: 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
• SMILES: NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1nccs1)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C32H40F3N9O5S/c33-32(34,35)21-10-6-19(7-11-21)18-49-22-12-8-20(9-13-22)25(26(37)45)44-28(47)23(4-1-2-14-36)42-27(46)24(5-3-15-41-31(38)39)43-29(48)30-40-16-17-50-30/h6-13,16-17,23-25H,1-5,14-15,18,36H2,(H2,37,45)(H,42,46)(H,43,48)(H,44,47)(H4,38,39,41)/t23-,24-,25+/m0/s1
• InChIKey: AKRJOEANBCUPHB-CCDWMCETSA-N
• XLogP: 1.85
• TPSA: 242.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.79
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1nccs1)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1.

What is the InChIKey of 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?

The InChIKey is AKRJOEANBCUPHB-CCDWMCETSA-N. The full InChI is InChI=1S/C32H40F3N9O5S/c33-32(34,35)21-10-6-19(7-11-21)18-49-22-12-8-20(9-13-22)25(26(37)45)44-28(47)23(4-1-2-14-36)42-27(46)24(5-3-15-41-31(38)39)43-29(48)30-40-16-17-50-30/h6-13,16-17,23-25H,1-5,14-15,18,36H2,(H2,37,45)(H,42,46)(H,43,48)(H,44,47)(H4,38,39,41)/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-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]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-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazole-2-carboxamide has a molecular weight of 719.79 g/mol, XLogP of 1.85, 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-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 127039816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).