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

C31H44N4O5 — CID 67873421

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

(2R)-1-[2-[2-cyclohexylethyl-[(2R)-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 67873421) has the molecular formula C31H44N4O5 and a molecular weight of 552.72 g/mol. Its IUPAC name is (2R)-1-[2-[2-cyclohexylethyl-[(2R)-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-1-[2-[2-cyclohexylethyl-[(2R)-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 67873421
• Molecular Formula: C31H44N4O5
• Molecular Weight: 552.72 g/mol
• Exact Mass: 552.33
• IUPAC Name: (2R)-1-[2-[2-cyclohexylethyl-[(2R)-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
• SMILES: CCCC[C@@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)N(CCC1CCCCC1)CC(=O)N1CCC[C@@H]1C(=O)O
• InChI: InChI=1S/C31H44N4O5/c1-2-3-13-26(33-28(36)19-23-20-32-25-14-8-7-12-24(23)25)30(38)34(18-16-22-10-5-4-6-11-22)21-29(37)35-17-9-15-27(35)31(39)40/h7-8,12,14,20,22,26-27,32H,2-6,9-11,13,15-19,21H2,1H3,(H,33,36)(H,39,40)/t26-,27-/m1/s1
• InChIKey: DZCFCLYSRSQGJQ-KAYWLYCHSA-N
• XLogP: 4.26
• TPSA: 122.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.72
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R)-1-[2-[2-cyclohexylethyl-[(2R)-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (CID 67873421) is (2R)-1-[2-[2-cyclohexylethyl-[(2R)-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.

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

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

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

The InChIKey is DZCFCLYSRSQGJQ-KAYWLYCHSA-N. The full InChI is InChI=1S/C31H44N4O5/c1-2-3-13-26(33-28(36)19-23-20-32-25-14-8-7-12-24(23)25)30(38)34(18-16-22-10-5-4-6-11-22)21-29(37)35-17-9-15-27(35)31(39)40/h7-8,12,14,20,22,26-27,32H,2-6,9-11,13,15-19,21H2,1H3,(H,33,36)(H,39,40)/t26-,27-/m1/s1.

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

(2R)-1-[2-[2-cyclohexylethyl-[(2R)-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 552.72 g/mol, XLogP of 4.26, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[2-[2-cyclohexylethyl-[(2R)-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67873421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).