(2S)-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-(4-nitrophenyl)acetyl]amino]hexanamide

C25H43N9O5 — CID 71524227

About (2S)-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-(4-nitrophenyl)acetyl]amino]hexanamide

(2S)-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-(4-nitrophenyl)acetyl]amino]hexanamide (PubChem CID 71524227) has the molecular formula C25H43N9O5 and a molecular weight of 549.68 g/mol. Its IUPAC name is (2S)-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-(4-nitrophenyl)acetyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-(4-nitrophenyl)acetyl]amino]hexanamide
• PubChem CID: 71524227
• Molecular Formula: C25H43N9O5
• Molecular Weight: 549.68 g/mol
• Exact Mass: 549.34
• IUPAC Name: (2S)-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-(4-nitrophenyl)acetyl]amino]hexanamide
• SMILES: NCCCC[C@H](NC(=O)Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CCCCN)C(=O)NCCCCN=C(N)N
• InChI: InChI=1S/C25H43N9O5/c26-13-3-1-7-20(23(36)30-15-5-6-16-31-25(28)29)33-24(37)21(8-2-4-14-27)32-22(35)17-18-9-11-19(12-10-18)34(38)39/h9-12,20-21H,1-8,13-17,26-27H2,(H,30,36)(H,32,35)(H,33,37)(H4,28,29,31)/t20-,21-/m0/s1
• InChIKey: ILTSMWVIXZYUGF-SFTDATJTSA-N
• XLogP: -0.47
• TPSA: 246.88 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.68
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-(4-nitrophenyl)acetyl]amino]hexanamide?

The IUPAC name of (2S)-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-(4-nitrophenyl)acetyl]amino]hexanamide (CID 71524227) is (2S)-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-(4-nitrophenyl)acetyl]amino]hexanamide.

What is the SMILES notation for (2S)-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-(4-nitrophenyl)acetyl]amino]hexanamide?

The canonical SMILES for (2S)-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-(4-nitrophenyl)acetyl]amino]hexanamide is NCCCC[C@H](NC(=O)Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CCCCN)C(=O)NCCCCN=C(N)N.

What is the InChIKey of (2S)-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-(4-nitrophenyl)acetyl]amino]hexanamide?

The InChIKey is ILTSMWVIXZYUGF-SFTDATJTSA-N. The full InChI is InChI=1S/C25H43N9O5/c26-13-3-1-7-20(23(36)30-15-5-6-16-31-25(28)29)33-24(37)21(8-2-4-14-27)32-22(35)17-18-9-11-19(12-10-18)34(38)39/h9-12,20-21H,1-8,13-17,26-27H2,(H,30,36)(H,32,35)(H,33,37)(H4,28,29,31)/t20-,21-/m0/s1.

What are the key properties of (2S)-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-(4-nitrophenyl)acetyl]amino]hexanamide?

(2S)-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-(4-nitrophenyl)acetyl]amino]hexanamide has a molecular weight of 549.68 g/mol, XLogP of -0.47, 20 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-(4-nitrophenyl)acetyl]amino]hexanamide is sourced from PubChem (CID 71524227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).