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

C19H40N8O3 — CID 53329456

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

(2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]hexanamide (PubChem CID 53329456) has the molecular formula C19H40N8O3 and a molecular weight of 428.58 g/mol. Its IUPAC name is (2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]hexanamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]hexanamide
• PubChem CID: 53329456
• Molecular Formula: C19H40N8O3
• Molecular Weight: 428.58 g/mol
• Exact Mass: 428.32
• IUPAC Name: (2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]hexanamide
• SMILES: CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCCCCN=C(N)N
• InChI: InChI=1S/C19H40N8O3/c1-14(28)26-16(9-3-5-11-21)18(30)27-15(8-2-4-10-20)17(29)24-12-6-7-13-25-19(22)23/h15-16H,2-13,20-21H2,1H3,(H,24,29)(H,26,28)(H,27,30)(H4,22,23,25)/t15-,16-/m0/s1
• InChIKey: NUJKROBYYGWCPQ-HOTGVXAUSA-N
• XLogP: -1.60
• TPSA: 203.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.58
LogP ≤ 5	-1.60
H-Bond Donors ≤ 5	7
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 (2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]hexanamide?

The IUPAC name of (2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]hexanamide (CID 53329456) is (2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]hexanamide.

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

The canonical SMILES for (2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]hexanamide is CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCCCCN=C(N)N.

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

The InChIKey is NUJKROBYYGWCPQ-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H40N8O3/c1-14(28)26-16(9-3-5-11-21)18(30)27-15(8-2-4-10-20)17(29)24-12-6-7-13-25-19(22)23/h15-16H,2-13,20-21H2,1H3,(H,24,29)(H,26,28)(H,27,30)(H4,22,23,25)/t15-,16-/m0/s1.

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

(2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]hexanamide has a molecular weight of 428.58 g/mol, XLogP of -1.60, 17 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]hexanamide is sourced from PubChem (CID 53329456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).