5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid

C30H36N6O9 — CID 18483672

About 5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid

5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 18483672) has the molecular formula C30H36N6O9 and a molecular weight of 624.65 g/mol. Its IUPAC name is 5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 18483672
• Molecular Formula: C30H36N6O9
• Molecular Weight: 624.65 g/mol
• Exact Mass: 624.25
• IUPAC Name: 5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
• SMILES: NC(=O)CCC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C30H36N6O9/c31-20(9-11-25(32)38)27(41)35-23(14-17-15-33-21-4-2-1-3-19(17)21)29(43)34-22(10-12-26(39)40)28(42)36-24(30(44)45)13-16-5-7-18(37)8-6-16/h1-8,15,20,22-24,33,37H,9-14,31H2,(H2,32,38)(H,34,43)(H,35,41)(H,36,42)(H,39,40)(H,44,45)
• InChIKey: ZAPNGWPSGOSXPE-UHFFFAOYSA-N
• XLogP: -0.34
• TPSA: 267.03 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.65
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid (CID 18483672) is 5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?

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

What is the InChIKey of 5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?

The InChIKey is ZAPNGWPSGOSXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O9/c31-20(9-11-25(32)38)27(41)35-23(14-17-15-33-21-4-2-1-3-19(17)21)29(43)34-22(10-12-26(39)40)28(42)36-24(30(44)45)13-16-5-7-18(37)8-6-16/h1-8,15,20,22-24,33,37H,9-14,31H2,(H2,32,38)(H,34,43)(H,35,41)(H,36,42)(H,39,40)(H,44,45).

What are the key properties of 5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?

5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 624.65 g/mol, XLogP of -0.34, 17 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18483672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).