4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C27H40N8O7 — CID 18242866

About 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18242866) has the molecular formula C27H40N8O7 and a molecular weight of 588.67 g/mol. Its IUPAC name is 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 18242866
• Molecular Formula: C27H40N8O7
• Molecular Weight: 588.67 g/mol
• Exact Mass: 588.30
• IUPAC Name: 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(=O)O)NC(=O)C(N)CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C27H40N8O7/c1-14(2)22(26(41)42)35-25(40)20(12-15-13-32-18-8-4-3-6-16(15)18)34-24(39)19(9-10-21(36)37)33-23(38)17(28)7-5-11-31-27(29)30/h3-4,6,8,13-14,17,19-20,22,32H,5,7,9-12,28H2,1-2H3,(H,33,38)(H,34,39)(H,35,40)(H,36,37)(H,41,42)(H4,29,30,31)
• InChIKey: KGTOEICGJHXSHV-UHFFFAOYSA-N
• XLogP: -0.85
• TPSA: 268.11 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.67
LogP ≤ 5	-0.85
H-Bond Donors ≤ 5	9
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-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 18242866) is 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(=O)O)NC(=O)C(N)CCCN=C(N)N)C(=O)O.

What is the InChIKey of 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is KGTOEICGJHXSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N8O7/c1-14(2)22(26(41)42)35-25(40)20(12-15-13-32-18-8-4-3-6-16(15)18)34-24(39)19(9-10-21(36)37)33-23(38)17(28)7-5-11-31-27(29)30/h3-4,6,8,13-14,17,19-20,22,32H,5,7,9-12,28H2,1-2H3,(H,33,38)(H,34,39)(H,35,40)(H,36,37)(H,41,42)(H4,29,30,31).

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

4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 588.67 g/mol, XLogP of -0.85, 17 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18242866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).