(2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[5-(diaminomethylideneamino)pentylamino]-1-oxohexan-2-yl]hexanamide

C20H42N8O3 — CID 53329971

About (2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[5-(diaminomethylideneamino)pentylamino]-1-oxohexan-2-yl]hexanamide

(2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[5-(diaminomethylideneamino)pentylamino]-1-oxohexan-2-yl]hexanamide (PubChem CID 53329971) has the molecular formula C20H42N8O3 and a molecular weight of 442.61 g/mol. Its IUPAC name is (2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[5-(diaminomethylideneamino)pentylamino]-1-oxohexan-2-yl]hexanamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[5-(diaminomethylideneamino)pentylamino]-1-oxohexan-2-yl]hexanamide
• PubChem CID: 53329971
• Molecular Formula: C20H42N8O3
• Molecular Weight: 442.61 g/mol
• Exact Mass: 442.34
• IUPAC Name: (2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[5-(diaminomethylideneamino)pentylamino]-1-oxohexan-2-yl]hexanamide
• SMILES: CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCCCCCN=C(N)N
• InChI: InChI=1S/C20H42N8O3/c1-15(29)27-17(10-4-6-12-22)19(31)28-16(9-3-5-11-21)18(30)25-13-7-2-8-14-26-20(23)24/h16-17H,2-14,21-22H2,1H3,(H,25,30)(H,27,29)(H,28,31)(H4,23,24,26)/t16-,17-/m0/s1
• InChIKey: BBYQUMLDPPIIOP-IRXDYDNUSA-N
• XLogP: -1.21
• TPSA: 203.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.61
LogP ≤ 5	-1.21
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-[5-(diaminomethylideneamino)pentylamino]-1-oxohexan-2-yl]hexanamide?

The IUPAC name of (2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[5-(diaminomethylideneamino)pentylamino]-1-oxohexan-2-yl]hexanamide (CID 53329971) is (2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[5-(diaminomethylideneamino)pentylamino]-1-oxohexan-2-yl]hexanamide.

What is the SMILES notation for (2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[5-(diaminomethylideneamino)pentylamino]-1-oxohexan-2-yl]hexanamide?

The canonical SMILES for (2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[5-(diaminomethylideneamino)pentylamino]-1-oxohexan-2-yl]hexanamide is CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCCCCCN=C(N)N.

What is the InChIKey of (2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[5-(diaminomethylideneamino)pentylamino]-1-oxohexan-2-yl]hexanamide?

The InChIKey is BBYQUMLDPPIIOP-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H42N8O3/c1-15(29)27-17(10-4-6-12-22)19(31)28-16(9-3-5-11-21)18(30)25-13-7-2-8-14-26-20(23)24/h16-17H,2-14,21-22H2,1H3,(H,25,30)(H,27,29)(H,28,31)(H4,23,24,26)/t16-,17-/m0/s1.

What are the key properties of (2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[5-(diaminomethylideneamino)pentylamino]-1-oxohexan-2-yl]hexanamide?

(2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[5-(diaminomethylideneamino)pentylamino]-1-oxohexan-2-yl]hexanamide has a molecular weight of 442.61 g/mol, XLogP of -1.21, 18 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-[5-(diaminomethylideneamino)pentylamino]-1-oxohexan-2-yl]hexanamide is sourced from PubChem (CID 53329971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).