2-[[2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfonylbutanoic acid

C28H35N5O6S — CID 67586744

About 2-[[2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfonylbutanoic acid

2-[[2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfonylbutanoic acid (PubChem CID 67586744) has the molecular formula C28H35N5O6S and a molecular weight of 569.68 g/mol. Its IUPAC name is 2-[[2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfonylbutanoic acid
• PubChem CID: 67586744
• Molecular Formula: C28H35N5O6S
• Molecular Weight: 569.68 g/mol
• Exact Mass: 569.23
• IUPAC Name: 2-[[2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfonylbutanoic acid
• SMILES: CS(=O)(=O)CCC(NC(=O)CN(Cc1cccc2ccccc12)C[C@@H]1CCCN1C(=O)Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C28H35N5O6S/c1-40(38,39)13-11-25(28(36)37)31-26(34)18-32(16-21-8-4-7-20-6-2-3-10-24(20)21)17-23-9-5-12-33(23)27(35)14-22-15-29-19-30-22/h2-4,6-8,10,15,19,23,25H,5,9,11-14,16-18H2,1H3,(H,29,30)(H,31,34)(H,36,37)/t23-,25?/m0/s1
• InChIKey: KSSQHTLEQUJDHT-LFQPHHBNSA-N
• XLogP: 1.60
• TPSA: 152.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.68
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfonylbutanoic acid?

The IUPAC name of 2-[[2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfonylbutanoic acid (CID 67586744) is 2-[[2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfonylbutanoic acid.

What is the SMILES notation for 2-[[2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfonylbutanoic acid?

The canonical SMILES for 2-[[2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfonylbutanoic acid is CS(=O)(=O)CCC(NC(=O)CN(Cc1cccc2ccccc12)C[C@@H]1CCCN1C(=O)Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of 2-[[2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfonylbutanoic acid?

The InChIKey is KSSQHTLEQUJDHT-LFQPHHBNSA-N. The full InChI is InChI=1S/C28H35N5O6S/c1-40(38,39)13-11-25(28(36)37)31-26(34)18-32(16-21-8-4-7-20-6-2-3-10-24(20)21)17-23-9-5-12-33(23)27(35)14-22-15-29-19-30-22/h2-4,6-8,10,15,19,23,25H,5,9,11-14,16-18H2,1H3,(H,29,30)(H,31,34)(H,36,37)/t23-,25?/m0/s1.

What are the key properties of 2-[[2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfonylbutanoic acid?

2-[[2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfonylbutanoic acid has a molecular weight of 569.68 g/mol, XLogP of 1.60, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 67586744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).