2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid

C29H46N8O5 — CID 18298225

About 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid (PubChem CID 18298225) has the molecular formula C29H46N8O5 and a molecular weight of 586.74 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 18298225
• Molecular Formula: C29H46N8O5
• Molecular Weight: 586.74 g/mol
• Exact Mass: 586.36
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)O)C(C)CC
• InChI: InChI=1S/C29H46N8O5/c1-5-16(3)23(30)27(40)36-22(14-18-15-34-20-11-8-7-10-19(18)20)26(39)35-21(12-9-13-33-29(31)32)25(38)37-24(28(41)42)17(4)6-2/h7-8,10-11,15-17,21-24,34H,5-6,9,12-14,30H2,1-4H3,(H,35,39)(H,36,40)(H,37,38)(H,41,42)(H4,31,32,33)
• InChIKey: YIPPGHLDVJVMCV-UHFFFAOYSA-N
• XLogP: 0.72
• TPSA: 230.81 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.74
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	8
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 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid (CID 18298225) is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid?

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

What is the InChIKey of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid?

The InChIKey is YIPPGHLDVJVMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N8O5/c1-5-16(3)23(30)27(40)36-22(14-18-15-34-20-11-8-7-10-19(18)20)26(39)35-21(12-9-13-33-29(31)32)25(38)37-24(28(41)42)17(4)6-2/h7-8,10-11,15-17,21-24,34H,5-6,9,12-14,30H2,1-4H3,(H,35,39)(H,36,40)(H,37,38)(H,41,42)(H4,31,32,33).

What are the key properties of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid?

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid has a molecular weight of 586.74 g/mol, XLogP of 0.72, 17 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18298225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).