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

C31H39Cl2N9O5S — CID 127038505

About 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

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 (PubChem CID 127038505) has the molecular formula C31H39Cl2N9O5S and a molecular weight of 720.68 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 127038505
• Molecular Formula: C31H39Cl2N9O5S
• Molecular Weight: 720.68 g/mol
• Exact Mass: 719.22
• IUPAC Name: 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
• SMILES: NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1nccs1)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2c(Cl)cccc2Cl)cc1
• InChI: InChI=1S/C31H39Cl2N9O5S/c32-21-5-3-6-22(33)20(21)17-47-19-11-9-18(10-12-19)25(26(35)43)42-28(45)23(7-1-2-13-34)40-27(44)24(8-4-14-39-31(36)37)41-29(46)30-38-15-16-48-30/h3,5-6,9-12,15-16,23-25H,1-2,4,7-8,13-14,17,34H2,(H2,35,43)(H,40,44)(H,41,46)(H,42,45)(H4,36,37,39)/t23-,24-,25+/m0/s1
• InChIKey: PGKADZNCSPZHPV-CCDWMCETSA-N
• XLogP: 2.14
• TPSA: 242.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.68
LogP ≤ 5	2.14
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-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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1nccs1)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2c(Cl)cccc2Cl)cc1.

What is the InChIKey of 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?

The InChIKey is PGKADZNCSPZHPV-CCDWMCETSA-N. The full InChI is InChI=1S/C31H39Cl2N9O5S/c32-21-5-3-6-22(33)20(21)17-47-19-11-9-18(10-12-19)25(26(35)43)42-28(45)23(7-1-2-13-34)40-27(44)24(8-4-14-39-31(36)37)41-29(46)30-38-15-16-48-30/h3,5-6,9-12,15-16,23-25H,1-2,4,7-8,13-14,17,34H2,(H2,35,43)(H,40,44)(H,41,46)(H,42,45)(H4,36,37,39)/t23-,24-,25+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 720.68 g/mol, XLogP of 2.14, 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-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 is sourced from PubChem (CID 127038505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).