N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-phenylethyl]-methylamino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide

C28H40N8O4 — CID 155533808

About N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-phenylethyl]-methylamino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide

N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-phenylethyl]-methylamino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide (PubChem CID 155533808) has the molecular formula C28H40N8O4 and a molecular weight of 552.68 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-phenylethyl]-methylamino]-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-2-oxo-1-phenylethyl]-methylamino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide
• PubChem CID: 155533808
• Molecular Formula: C28H40N8O4
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.32
• IUPAC Name: N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-phenylethyl]-methylamino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide
• SMILES: CN(C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccccc1)[C@@H](C(N)=O)c1ccccc1
• InChI: InChI=1S/C28H40N8O4/c1-36(23(24(30)37)19-11-4-2-5-12-19)27(40)22(15-8-9-17-29)35-26(39)21(16-10-18-33-28(31)32)34-25(38)20-13-6-3-7-14-20/h2-7,11-14,21-23H,8-10,15-18,29H2,1H3,(H2,30,37)(H,34,38)(H,35,39)(H4,31,32,33)/t21-,22-,23+/m0/s1
• InChIKey: AQUGDLCQAZMZLW-RJGXRXQPSA-N
• XLogP: 0.14
• TPSA: 212.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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-phenylethyl]-methylamino]-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-2-oxo-1-phenylethyl]-methylamino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide (CID 155533808) is N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-phenylethyl]-methylamino]-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-2-oxo-1-phenylethyl]-methylamino]-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-2-oxo-1-phenylethyl]-methylamino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide is CN(C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccccc1)[C@@H](C(N)=O)c1ccccc1.

What is the InChIKey of N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-phenylethyl]-methylamino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide?

The InChIKey is AQUGDLCQAZMZLW-RJGXRXQPSA-N. The full InChI is InChI=1S/C28H40N8O4/c1-36(23(24(30)37)19-11-4-2-5-12-19)27(40)22(15-8-9-17-29)35-26(39)21(16-10-18-33-28(31)32)34-25(38)20-13-6-3-7-14-20/h2-7,11-14,21-23H,8-10,15-18,29H2,1H3,(H2,30,37)(H,34,38)(H,35,39)(H4,31,32,33)/t21-,22-,23+/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-phenylethyl]-methylamino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide?

N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-phenylethyl]-methylamino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide has a molecular weight of 552.68 g/mol, XLogP of 0.14, 16 rotatable bonds, 6 hydrogen bond donors, and 6 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-phenylethyl]-methylamino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 155533808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).