4-amino-5-[[1-[[6-amino-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C31H40N6O8 — CID 22699612

About 4-amino-5-[[1-[[6-amino-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

4-amino-5-[[1-[[6-amino-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 22699612) has the molecular formula C31H40N6O8 and a molecular weight of 624.70 g/mol. Its IUPAC name is 4-amino-5-[[1-[[6-amino-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-5-[[1-[[6-amino-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 22699612
• Molecular Formula: C31H40N6O8
• Molecular Weight: 624.70 g/mol
• Exact Mass: 624.29
• IUPAC Name: 4-amino-5-[[1-[[6-amino-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: NCCCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C31H40N6O8/c32-14-4-3-7-24(29(42)37-26(31(44)45)15-18-8-10-20(38)11-9-18)35-30(43)25(36-28(41)22(33)12-13-27(39)40)16-19-17-34-23-6-2-1-5-21(19)23/h1-2,5-6,8-11,17,22,24-26,34,38H,3-4,7,12-16,32-33H2,(H,35,43)(H,36,41)(H,37,42)(H,39,40)(H,44,45)
• InChIKey: VGSNSMPNLBSBHF-UHFFFAOYSA-N
• XLogP: 0.52
• TPSA: 249.96 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.70
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[[1-[[6-amino-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-amino-5-[[1-[[6-amino-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 22699612) is 4-amino-5-[[1-[[6-amino-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-amino-5-[[1-[[6-amino-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-amino-5-[[1-[[6-amino-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is NCCCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of 4-amino-5-[[1-[[6-amino-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is VGSNSMPNLBSBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O8/c32-14-4-3-7-24(29(42)37-26(31(44)45)15-18-8-10-20(38)11-9-18)35-30(43)25(36-28(41)22(33)12-13-27(39)40)16-19-17-34-23-6-2-1-5-21(19)23/h1-2,5-6,8-11,17,22,24-26,34,38H,3-4,7,12-16,32-33H2,(H,35,43)(H,36,41)(H,37,42)(H,39,40)(H,44,45).

What are the key properties of 4-amino-5-[[1-[[6-amino-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

4-amino-5-[[1-[[6-amino-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 624.70 g/mol, XLogP of 0.52, 18 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[[1-[[6-amino-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22699612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).