(2S)-1-[2-[[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]pyrrolidine-2-carboxylic acid

C37H42N6O4 — CID 67685020

About (2S)-1-[2-[[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 67685020) has the molecular formula C37H42N6O4 and a molecular weight of 634.78 g/mol. Its IUPAC name is (2S)-1-[2-[[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[2-[[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 67685020
• Molecular Formula: C37H42N6O4
• Molecular Weight: 634.78 g/mol
• Exact Mass: 634.33
• IUPAC Name: (2S)-1-[2-[[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]pyrrolidine-2-carboxylic acid
• SMILES: CC[C@H](C)[C@@H](CN(CC(=O)N1CCC[C@H]1C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1
• InChI: InChI=1S/C37H42N6O4/c1-3-26(2)33(40-35(44)18-31-20-39-25-42(31)21-28-15-13-27(19-38)14-16-28)23-41(24-36(45)43-17-7-12-34(43)37(46)47)22-30-10-6-9-29-8-4-5-11-32(29)30/h4-6,8-11,13-16,20,25-26,33-34H,3,7,12,17-18,21-24H2,1-2H3,(H,40,44)(H,46,47)/t26-,33+,34-/m0/s1
• InChIKey: FOWLEPNFWOVZEA-WCUSUSPOSA-N
• XLogP: 4.61
• TPSA: 131.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.78
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[2-[[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]pyrrolidine-2-carboxylic acid (CID 67685020) is (2S)-1-[2-[[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[2-[[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[2-[[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]pyrrolidine-2-carboxylic acid is CC[C@H](C)[C@@H](CN(CC(=O)N1CCC[C@H]1C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1.

What is the InChIKey of (2S)-1-[2-[[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]pyrrolidine-2-carboxylic acid?

The InChIKey is FOWLEPNFWOVZEA-WCUSUSPOSA-N. The full InChI is InChI=1S/C37H42N6O4/c1-3-26(2)33(40-35(44)18-31-20-39-25-42(31)21-28-15-13-27(19-38)14-16-28)23-41(24-36(45)43-17-7-12-34(43)37(46)47)22-30-10-6-9-29-8-4-5-11-32(29)30/h4-6,8-11,13-16,20,25-26,33-34H,3,7,12,17-18,21-24H2,1-2H3,(H,40,44)(H,46,47)/t26-,33+,34-/m0/s1.

What are the key properties of (2S)-1-[2-[[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[2-[[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 634.78 g/mol, XLogP of 4.61, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67685020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).