(2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid

C32H41N3O6S — CID 160650777

About (2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid

(2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid (PubChem CID 160650777) has the molecular formula C32H41N3O6S and a molecular weight of 595.76 g/mol. Its IUPAC name is (2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid
• PubChem CID: 160650777
• Molecular Formula: C32H41N3O6S
• Molecular Weight: 595.76 g/mol
• Exact Mass: 595.27
• IUPAC Name: (2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid
• SMILES: O=C(CCCCCC1=NCCCC1)Cc1ccc(C[C@H](NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1
• InChI: InChI=1S/C32H41N3O6S/c36-27(12-4-1-3-10-26-11-7-8-20-33-26)22-24-16-18-25(19-17-24)23-29(32(38)39)34-31(37)30-15-9-21-35(30)42(40,41)28-13-5-2-6-14-28/h2,5-6,13-14,16-19,29-30H,1,3-4,7-12,15,20-23H2,(H,34,37)(H,38,39)/t29-,30?/m0/s1
• InChIKey: RKJQYFNZWYDTRW-UFXYQILXSA-N
• XLogP: 4.34
• TPSA: 133.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.76
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid?

The IUPAC name of (2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid (CID 160650777) is (2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid is O=C(CCCCCC1=NCCCC1)Cc1ccc(C[C@H](NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid?

The InChIKey is RKJQYFNZWYDTRW-UFXYQILXSA-N. The full InChI is InChI=1S/C32H41N3O6S/c36-27(12-4-1-3-10-26-11-7-8-20-33-26)22-24-16-18-25(19-17-24)23-29(32(38)39)34-31(37)30-15-9-21-35(30)42(40,41)28-13-5-2-6-14-28/h2,5-6,13-14,16-19,29-30H,1,3-4,7-12,15,20-23H2,(H,34,37)(H,38,39)/t29-,30?/m0/s1.

What are the key properties of (2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid?

(2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid has a molecular weight of 595.76 g/mol, XLogP of 4.34, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid is sourced from PubChem (CID 160650777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).