2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C29H38N8O6 — CID 19942410

About 2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 19942410) has the molecular formula C29H38N8O6 and a molecular weight of 594.67 g/mol. Its IUPAC name is 2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 19942410
• Molecular Formula: C29H38N8O6
• Molecular Weight: 594.67 g/mol
• Exact Mass: 594.29
• IUPAC Name: 2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C29H38N8O6/c1-16(35-26(40)21(30)14-18-15-34-22-6-3-2-5-20(18)22)25(39)37-24(13-17-8-10-19(38)11-9-17)27(41)36-23(28(42)43)7-4-12-33-29(31)32/h2-3,5-6,8-11,15-16,21,23-24,34,38H,4,7,12-14,30H2,1H3,(H,35,40)(H,36,41)(H,37,39)(H,42,43)(H4,31,32,33)
• InChIKey: BSEFSNMXTKTEAM-UHFFFAOYSA-N
• XLogP: -0.40
• TPSA: 251.04 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.67
LogP ≤ 5	-0.40
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 2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 19942410) is 2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for 2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for 2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is BSEFSNMXTKTEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O6/c1-16(35-26(40)21(30)14-18-15-34-22-6-3-2-5-20(18)22)25(39)37-24(13-17-8-10-19(38)11-9-17)27(41)36-23(28(42)43)7-4-12-33-29(31)32/h2-3,5-6,8-11,15-16,21,23-24,34,38H,4,7,12-14,30H2,1H3,(H,35,40)(H,36,41)(H,37,39)(H,42,43)(H4,31,32,33).

What are the key properties of 2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 594.67 g/mol, XLogP of -0.40, 15 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 19942410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).