2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C26H41N9O6 — CID 18303022

About 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18303022) has the molecular formula C26H41N9O6 and a molecular weight of 575.67 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 18303022
• Molecular Formula: C26H41N9O6
• Molecular Weight: 575.67 g/mol
• Exact Mass: 575.32
• IUPAC Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: NCCCCC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C26H41N9O6/c27-10-4-3-7-17(28)22(37)33-19(9-5-11-31-26(29)30)23(38)35-21(14-36)24(39)34-20(25(40)41)12-15-13-32-18-8-2-1-6-16(15)18/h1-2,6,8,13,17,19-21,32,36H,3-5,7,9-12,14,27-28H2,(H,33,37)(H,34,39)(H,35,38)(H,40,41)(H4,29,30,31)
• InChIKey: ILMUYWGJWYOOCY-UHFFFAOYSA-N
• XLogP: -2.25
• TPSA: 277.06 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.67
LogP ≤ 5	-2.25
H-Bond Donors ≤ 5	10
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 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18303022) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is NCCCCC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is ILMUYWGJWYOOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N9O6/c27-10-4-3-7-17(28)22(37)33-19(9-5-11-31-26(29)30)23(38)35-21(14-36)24(39)34-20(25(40)41)12-15-13-32-18-8-2-1-6-16(15)18/h1-2,6,8,13,17,19-21,32,36H,3-5,7,9-12,14,27-28H2,(H,33,37)(H,34,39)(H,35,38)(H,40,41)(H4,29,30,31).

What are the key properties of 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 575.67 g/mol, XLogP of -2.25, 18 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18303022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).