N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide

C34H42Cl2N8O5 — CID 127039757

About N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide

N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide (PubChem CID 127039757) has the molecular formula C34H42Cl2N8O5 and a molecular weight of 713.67 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide
• PubChem CID: 127039757
• Molecular Formula: C34H42Cl2N8O5
• Molecular Weight: 713.67 g/mol
• Exact Mass: 712.27
• IUPAC Name: N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide
• SMILES: NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccccc1)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1
• InChI: InChI=1S/C34H42Cl2N8O5/c35-25-16-11-21(19-26(25)36)20-49-24-14-12-22(13-15-24)29(30(38)45)44-33(48)27(9-4-5-17-37)43-32(47)28(10-6-18-41-34(39)40)42-31(46)23-7-2-1-3-8-23/h1-3,7-8,11-16,19,27-29H,4-6,9-10,17-18,20,37H2,(H2,38,45)(H,42,46)(H,43,47)(H,44,48)(H4,39,40,41)/t27-,28-,29+/m0/s1
• InChIKey: CVNPRLOXNYUWHW-YTCPBCGMSA-N
• XLogP: 2.68
• TPSA: 230.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.67
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide?

The IUPAC name of N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide (CID 127039757) is N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide is NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccccc1)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1.

What is the InChIKey of N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide?

The InChIKey is CVNPRLOXNYUWHW-YTCPBCGMSA-N. The full InChI is InChI=1S/C34H42Cl2N8O5/c35-25-16-11-21(19-26(25)36)20-49-24-14-12-22(13-15-24)29(30(38)45)44-33(48)27(9-4-5-17-37)43-32(47)28(10-6-18-41-34(39)40)42-31(46)23-7-2-1-3-8-23/h1-3,7-8,11-16,19,27-29H,4-6,9-10,17-18,20,37H2,(H2,38,45)(H,42,46)(H,43,47)(H,44,48)(H4,39,40,41)/t27-,28-,29+/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide?

N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide has a molecular weight of 713.67 g/mol, XLogP of 2.68, 19 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 127039757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).