4-amino-5-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C25H39N7O7 — CID 18263131

About 4-amino-5-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

4-amino-5-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18263131) has the molecular formula C25H39N7O7 and a molecular weight of 549.63 g/mol. Its IUPAC name is 4-amino-5-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-5-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 18263131
• Molecular Formula: C25H39N7O7
• Molecular Weight: 549.63 g/mol
• Exact Mass: 549.29
• IUPAC Name: 4-amino-5-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CCC(=O)O)C(=O)O
• InChI: InChI=1S/C25H39N7O7/c1-14(2)20(24(38)39)32-23(37)18(13-15-7-4-3-5-8-15)31-22(36)17(9-6-12-29-25(27)28)30-21(35)16(26)10-11-19(33)34/h3-5,7-8,14,16-18,20H,6,9-13,26H2,1-2H3,(H,30,35)(H,31,36)(H,32,37)(H,33,34)(H,38,39)(H4,27,28,29)
• InChIKey: BPWIXVIGOZGXGQ-UHFFFAOYSA-N
• XLogP: -1.33
• TPSA: 252.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.63
LogP ≤ 5	-1.33
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 4-amino-5-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-amino-5-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 18263131) is 4-amino-5-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-amino-5-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-amino-5-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CCC(=O)O)C(=O)O.

What is the InChIKey of 4-amino-5-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is BPWIXVIGOZGXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N7O7/c1-14(2)20(24(38)39)32-23(37)18(13-15-7-4-3-5-8-15)31-22(36)17(9-6-12-29-25(27)28)30-21(35)16(26)10-11-19(33)34/h3-5,7-8,14,16-18,20H,6,9-13,26H2,1-2H3,(H,30,35)(H,31,36)(H,32,37)(H,33,34)(H,38,39)(H4,27,28,29).

What are the key properties of 4-amino-5-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

4-amino-5-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 549.63 g/mol, XLogP of -1.33, 17 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18263131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).