4-amino-2-[[2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid

C31H35N7O6 — CID 19947964

About 4-amino-2-[[2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid (PubChem CID 19947964) has the molecular formula C31H35N7O6 and a molecular weight of 601.66 g/mol. Its IUPAC name is 4-amino-2-[[2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 19947964
• Molecular Formula: C31H35N7O6
• Molecular Weight: 601.66 g/mol
• Exact Mass: 601.26
• IUPAC Name: 4-amino-2-[[2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
• SMILES: NC(=O)CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCCN1C(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C31H35N7O6/c32-21(12-17-15-34-22-8-3-1-6-19(17)22)30(42)38-11-5-10-26(38)29(41)36-24(28(40)37-25(31(43)44)14-27(33)39)13-18-16-35-23-9-4-2-7-20(18)23/h1-4,6-9,15-16,21,24-26,34-35H,5,10-14,32H2,(H2,33,39)(H,36,41)(H,37,40)(H,43,44)
• InChIKey: CFTLUGWEABLRPM-UHFFFAOYSA-N
• XLogP: 0.68
• TPSA: 216.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.66
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid (CID 19947964) is 4-amino-2-[[2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-amino-2-[[2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-amino-2-[[2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid is NC(=O)CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCCN1C(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 4-amino-2-[[2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid?

The InChIKey is CFTLUGWEABLRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O6/c32-21(12-17-15-34-22-8-3-1-6-19(17)22)30(42)38-11-5-10-26(38)29(41)36-24(28(40)37-25(31(43)44)14-27(33)39)13-18-16-35-23-9-4-2-7-20(18)23/h1-4,6-9,15-16,21,24-26,34-35H,5,10-14,32H2,(H2,33,39)(H,36,41)(H,37,40)(H,43,44).

What are the key properties of 4-amino-2-[[2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid?

4-amino-2-[[2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 601.66 g/mol, XLogP of 0.68, 12 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 19947964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).