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

C32H36N6O7 — CID 19947739

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

4-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid (PubChem CID 19947739) has the molecular formula C32H36N6O7 and a molecular weight of 616.68 g/mol. Its IUPAC name is 4-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
• PubChem CID: 19947739
• Molecular Formula: C32H36N6O7
• Molecular Weight: 616.68 g/mol
• Exact Mass: 616.26
• IUPAC Name: 4-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
• SMILES: NC(Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C32H36N6O7/c33-22(14-18-16-34-23-8-3-1-6-20(18)23)31(43)38-13-5-10-27(38)30(42)36-25(11-12-28(39)40)29(41)37-26(32(44)45)15-19-17-35-24-9-4-2-7-21(19)24/h1-4,6-9,16-17,22,25-27,34-35H,5,10-15,33H2,(H,36,42)(H,37,41)(H,39,40)(H,44,45)
• InChIKey: HGMRUXSQWSEWTB-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 210.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.68
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid (CID 19947739) is 4-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for 4-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid is NC(Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

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

The InChIKey is HGMRUXSQWSEWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O7/c33-22(14-18-16-34-23-8-3-1-6-20(18)23)31(43)38-13-5-10-27(38)30(42)36-25(11-12-28(39)40)29(41)37-26(32(44)45)15-19-17-35-24-9-4-2-7-21(19)24/h1-4,6-9,16-17,22,25-27,34-35H,5,10-15,33H2,(H,36,42)(H,37,41)(H,39,40)(H,44,45).

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

4-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid has a molecular weight of 616.68 g/mol, XLogP of 1.67, 13 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 19947739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).