[6-amino-5-[[2-[[2-amino-5-(diaminomethylideneamino)pentyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl] carbamate

C22H38N8O4 — CID 175180945

About [6-amino-5-[[2-[[2-amino-5-(diaminomethylideneamino)pentyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl] carbamate

[6-amino-5-[[2-[[2-amino-5-(diaminomethylideneamino)pentyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl] carbamate (PubChem CID 175180945) has the molecular formula C22H38N8O4 and a molecular weight of 478.60 g/mol. Its IUPAC name is [6-amino-5-[[2-[[2-amino-5-(diaminomethylideneamino)pentyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl] carbamate.

Molecular Properties

• Compound Name: [6-amino-5-[[2-[[2-amino-5-(diaminomethylideneamino)pentyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl] carbamate
• PubChem CID: 175180945
• Molecular Formula: C22H38N8O4
• Molecular Weight: 478.60 g/mol
• Exact Mass: 478.30
• IUPAC Name: [6-amino-5-[[2-[[2-amino-5-(diaminomethylideneamino)pentyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl] carbamate
• SMILES: NC(=O)OCCCCC(NC(=O)C(Cc1ccccc1)NCC(N)CCCN=C(N)N)C(N)=O
• InChI: InChI=1S/C22H38N8O4/c23-16(9-6-11-28-21(25)26)14-29-18(13-15-7-2-1-3-8-15)20(32)30-17(19(24)31)10-4-5-12-34-22(27)33/h1-3,7-8,16-18,29H,4-6,9-14,23H2,(H2,24,31)(H2,27,33)(H,30,32)(H4,25,26,28)
• InChIKey: XUEQJIMJBAHXLI-UHFFFAOYSA-N
• XLogP: -1.20
• TPSA: 226.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.60
LogP ≤ 5	-1.20
H-Bond Donors ≤ 5	7
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 [6-amino-5-[[2-[[2-amino-5-(diaminomethylideneamino)pentyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl] carbamate?

The IUPAC name of [6-amino-5-[[2-[[2-amino-5-(diaminomethylideneamino)pentyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl] carbamate (CID 175180945) is [6-amino-5-[[2-[[2-amino-5-(diaminomethylideneamino)pentyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl] carbamate.

What is the SMILES notation for [6-amino-5-[[2-[[2-amino-5-(diaminomethylideneamino)pentyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl] carbamate?

The canonical SMILES for [6-amino-5-[[2-[[2-amino-5-(diaminomethylideneamino)pentyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl] carbamate is NC(=O)OCCCCC(NC(=O)C(Cc1ccccc1)NCC(N)CCCN=C(N)N)C(N)=O.

What is the InChIKey of [6-amino-5-[[2-[[2-amino-5-(diaminomethylideneamino)pentyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl] carbamate?

The InChIKey is XUEQJIMJBAHXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N8O4/c23-16(9-6-11-28-21(25)26)14-29-18(13-15-7-2-1-3-8-15)20(32)30-17(19(24)31)10-4-5-12-34-22(27)33/h1-3,7-8,16-18,29H,4-6,9-14,23H2,(H2,24,31)(H2,27,33)(H,30,32)(H4,25,26,28).

What are the key properties of [6-amino-5-[[2-[[2-amino-5-(diaminomethylideneamino)pentyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl] carbamate?

[6-amino-5-[[2-[[2-amino-5-(diaminomethylideneamino)pentyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl] carbamate has a molecular weight of 478.60 g/mol, XLogP of -1.20, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-amino-5-[[2-[[2-amino-5-(diaminomethylideneamino)pentyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl] carbamate is sourced from PubChem (CID 175180945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).