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

C25H39N7O8 — CID 18263231

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

4-amino-5-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18263231) has the molecular formula C25H39N7O8 and a molecular weight of 565.63 g/mol. Its IUPAC name is 4-amino-5-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-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]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 18263231
• Molecular Formula: C25H39N7O8
• Molecular Weight: 565.63 g/mol
• Exact Mass: 565.29
• IUPAC Name: 4-amino-5-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CCC(=O)O)C(=O)O
• InChI: InChI=1S/C25H39N7O8/c1-13(2)20(24(39)40)32-23(38)18(12-14-5-7-15(33)8-6-14)31-22(37)17(4-3-11-29-25(27)28)30-21(36)16(26)9-10-19(34)35/h5-8,13,16-18,20,33H,3-4,9-12,26H2,1-2H3,(H,30,36)(H,31,37)(H,32,38)(H,34,35)(H,39,40)(H4,27,28,29)
• InChIKey: IDGVOAFBXWEVKX-UHFFFAOYSA-N
• XLogP: -1.62
• TPSA: 272.55 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.63
LogP ≤ 5	-1.62
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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]-3-(4-hydroxyphenyl)-1-oxopropan-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]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 18263231) is 4-amino-5-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-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]-3-(4-hydroxyphenyl)-1-oxopropan-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]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CC(C)C(NC(=O)C(Cc1ccc(O)cc1)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]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is IDGVOAFBXWEVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N7O8/c1-13(2)20(24(39)40)32-23(38)18(12-14-5-7-15(33)8-6-14)31-22(37)17(4-3-11-29-25(27)28)30-21(36)16(26)9-10-19(34)35/h5-8,13,16-18,20,33H,3-4,9-12,26H2,1-2H3,(H,30,36)(H,31,37)(H,32,38)(H,34,35)(H,39,40)(H4,27,28,29).

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

4-amino-5-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 565.63 g/mol, XLogP of -1.62, 17 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18263231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).