(2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-6-[[3-(2-iminopropyl)benzoyl]amino]-5-oxohexanoic acid

C27H32N4O7S — CID 157317644

About (2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-6-[[3-(2-iminopropyl)benzoyl]amino]-5-oxohexanoic acid

(2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-6-[[3-(2-iminopropyl)benzoyl]amino]-5-oxohexanoic acid (PubChem CID 157317644) has the molecular formula C27H32N4O7S and a molecular weight of 556.64 g/mol. Its IUPAC name is (2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-6-[[3-(2-iminopropyl)benzoyl]amino]-5-oxohexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-6-[[3-(2-iminopropyl)benzoyl]amino]-5-oxohexanoic acid
• PubChem CID: 157317644
• Molecular Formula: C27H32N4O7S
• Molecular Weight: 556.64 g/mol
• Exact Mass: 556.20
• IUPAC Name: (2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-6-[[3-(2-iminopropyl)benzoyl]amino]-5-oxohexanoic acid
• SMILES: [H]/N=C(\C)Cc1cccc(C(=O)NCC(=O)CC[C@H](NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)c1
• InChI: InChI=1S/C27H32N4O7S/c1-18(28)15-19-7-5-8-20(16-19)25(33)29-17-21(32)12-13-23(27(35)36)30-26(34)24-11-6-14-31(24)39(37,38)22-9-3-2-4-10-22/h2-5,7-10,16,23-24,28H,6,11-15,17H2,1H3,(H,29,33)(H,30,34)(H,35,36)/b28-18+/t23-,24?/m0/s1
• InChIKey: QTDYSFCWNRBFQD-GPNZXWCDSA-N
• XLogP: 1.77
• TPSA: 173.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.64
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-6-[[3-(2-iminopropyl)benzoyl]amino]-5-oxohexanoic acid?

The IUPAC name of (2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-6-[[3-(2-iminopropyl)benzoyl]amino]-5-oxohexanoic acid (CID 157317644) is (2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-6-[[3-(2-iminopropyl)benzoyl]amino]-5-oxohexanoic acid.

What is the SMILES notation for (2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-6-[[3-(2-iminopropyl)benzoyl]amino]-5-oxohexanoic acid?

The canonical SMILES for (2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-6-[[3-(2-iminopropyl)benzoyl]amino]-5-oxohexanoic acid is [H]/N=C(\C)Cc1cccc(C(=O)NCC(=O)CC[C@H](NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)c1.

What is the InChIKey of (2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-6-[[3-(2-iminopropyl)benzoyl]amino]-5-oxohexanoic acid?

The InChIKey is QTDYSFCWNRBFQD-GPNZXWCDSA-N. The full InChI is InChI=1S/C27H32N4O7S/c1-18(28)15-19-7-5-8-20(16-19)25(33)29-17-21(32)12-13-23(27(35)36)30-26(34)24-11-6-14-31(24)39(37,38)22-9-3-2-4-10-22/h2-5,7-10,16,23-24,28H,6,11-15,17H2,1H3,(H,29,33)(H,30,34)(H,35,36)/b28-18+/t23-,24?/m0/s1.

What are the key properties of (2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-6-[[3-(2-iminopropyl)benzoyl]amino]-5-oxohexanoic acid?

(2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-6-[[3-(2-iminopropyl)benzoyl]amino]-5-oxohexanoic acid has a molecular weight of 556.64 g/mol, XLogP of 1.77, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-6-[[3-(2-iminopropyl)benzoyl]amino]-5-oxohexanoic acid is sourced from PubChem (CID 157317644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).