(2S)-1-[2-[2-cyclohexylethyl-[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid

C34H42N4O5 — CID 10031259

About (2S)-1-[2-[2-cyclohexylethyl-[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[2-cyclohexylethyl-[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 10031259) has the molecular formula C34H42N4O5 and a molecular weight of 586.73 g/mol. Its IUPAC name is (2S)-1-[2-[2-cyclohexylethyl-[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[2-[2-cyclohexylethyl-[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 10031259
• Molecular Formula: C34H42N4O5
• Molecular Weight: 586.73 g/mol
• Exact Mass: 586.32
• IUPAC Name: (2S)-1-[2-[2-cyclohexylethyl-[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
• SMILES: O=C(Cc1c[nH]c2ccccc12)N[C@@H](Cc1ccccc1)C(=O)N(CCC1CCCCC1)CC(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C34H42N4O5/c39-31(21-26-22-35-28-15-8-7-14-27(26)28)36-29(20-25-12-5-2-6-13-25)33(41)37(19-17-24-10-3-1-4-11-24)23-32(40)38-18-9-16-30(38)34(42)43/h2,5-8,12-15,22,24,29-30,35H,1,3-4,9-11,16-21,23H2,(H,36,39)(H,42,43)/t29-,30-/m0/s1
• InChIKey: RSIQDPURTVMVBZ-KYJUHHDHSA-N
• XLogP: 4.31
• TPSA: 122.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.73
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[2-cyclohexylethyl-[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[2-[2-cyclohexylethyl-[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (CID 10031259) is (2S)-1-[2-[2-cyclohexylethyl-[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[2-[2-cyclohexylethyl-[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[2-[2-cyclohexylethyl-[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid is O=C(Cc1c[nH]c2ccccc12)N[C@@H](Cc1ccccc1)C(=O)N(CCC1CCCCC1)CC(=O)N1CCC[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[2-[2-cyclohexylethyl-[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

The InChIKey is RSIQDPURTVMVBZ-KYJUHHDHSA-N. The full InChI is InChI=1S/C34H42N4O5/c39-31(21-26-22-35-28-15-8-7-14-27(26)28)36-29(20-25-12-5-2-6-13-25)33(41)37(19-17-24-10-3-1-4-11-24)23-32(40)38-18-9-16-30(38)34(42)43/h2,5-8,12-15,22,24,29-30,35H,1,3-4,9-11,16-21,23H2,(H,36,39)(H,42,43)/t29-,30-/m0/s1.

What are the key properties of (2S)-1-[2-[2-cyclohexylethyl-[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[2-[2-cyclohexylethyl-[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 586.73 g/mol, XLogP of 4.31, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[2-cyclohexylethyl-[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10031259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).