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

C25H44N8O4 — CID 71524207

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

(2S)-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-(4-hydroxyphenyl)acetyl]amino]hexanamide (PubChem CID 71524207) has the molecular formula C25H44N8O4 and a molecular weight of 520.68 g/mol. Its IUPAC name is (2S)-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-(4-hydroxyphenyl)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-hydroxyphenyl)acetyl]amino]hexanamide
• PubChem CID: 71524207
• Molecular Formula: C25H44N8O4
• Molecular Weight: 520.68 g/mol
• Exact Mass: 520.35
• IUPAC Name: (2S)-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-(4-hydroxyphenyl)acetyl]amino]hexanamide
• SMILES: NCCCC[C@H](NC(=O)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)NCCCCN=C(N)N
• InChI: InChI=1S/C25H44N8O4/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(34)12-10-18/h9-12,20-21,34H,1-8,13-17,26-27H2,(H,30,36)(H,32,35)(H,33,37)(H4,28,29,31)/t20-,21-/m0/s1
• InChIKey: SDWPDFYZGHTRDF-SFTDATJTSA-N
• XLogP: -0.67
• TPSA: 223.97 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.68
LogP ≤ 5	-0.67
H-Bond Donors ≤ 5	8
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 (2S)-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-(4-hydroxyphenyl)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-hydroxyphenyl)acetyl]amino]hexanamide (CID 71524207) is (2S)-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-(4-hydroxyphenyl)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-hydroxyphenyl)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-hydroxyphenyl)acetyl]amino]hexanamide is NCCCC[C@H](NC(=O)Cc1ccc(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-hydroxyphenyl)acetyl]amino]hexanamide?

The InChIKey is SDWPDFYZGHTRDF-SFTDATJTSA-N. The full InChI is InChI=1S/C25H44N8O4/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(34)12-10-18/h9-12,20-21,34H,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-hydroxyphenyl)acetyl]amino]hexanamide?

(2S)-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-(4-hydroxyphenyl)acetyl]amino]hexanamide has a molecular weight of 520.68 g/mol, XLogP of -0.67, 19 rotatable bonds, 8 hydrogen bond donors, and 7 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-hydroxyphenyl)acetyl]amino]hexanamide is sourced from PubChem (CID 71524207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).