4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C33H40N6O7 — CID 19944261

About 4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 19944261) has the molecular formula C33H40N6O7 and a molecular weight of 632.72 g/mol. Its IUPAC name is 4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 19944261
• Molecular Formula: C33H40N6O7
• Molecular Weight: 632.72 g/mol
• Exact Mass: 632.30
• IUPAC Name: 4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(C)CC(NC(=O)C(CCC(=O)O)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C33H40N6O7/c1-18(2)13-27(32(44)39-28(33(45)46)15-20-17-36-25-10-6-4-8-22(20)25)38-31(43)26(11-12-29(40)41)37-30(42)23(34)14-19-16-35-24-9-5-3-7-21(19)24/h3-10,16-18,23,26-28,35-36H,11-15,34H2,1-2H3,(H,37,42)(H,38,43)(H,39,44)(H,40,41)(H,45,46)
• InChIKey: VOOFPTZSXCHCHM-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 219.50 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.72
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 19944261) is 4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for 4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CC(C)CC(NC(=O)C(CCC(=O)O)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

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

The InChIKey is VOOFPTZSXCHCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O7/c1-18(2)13-27(32(44)39-28(33(45)46)15-20-17-36-25-10-6-4-8-22(20)25)38-31(43)26(11-12-29(40)41)37-30(42)23(34)14-19-16-35-24-9-5-3-7-21(19)24/h3-10,16-18,23,26-28,35-36H,11-15,34H2,1-2H3,(H,37,42)(H,38,43)(H,39,44)(H,40,41)(H,45,46).

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

4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 632.72 g/mol, XLogP of 2.21, 16 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 19944261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).