(E)-N-[(2S)-3-cyclohexyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]propan-2-yl]-3-hydroxy-2-[(Z)-prop-1-enyl]sulfanylbut-2-enamide

C27H38N4O6S2 — CID 142098255

About (E)-N-[(2S)-3-cyclohexyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]propan-2-yl]-3-hydroxy-2-[(Z)-prop-1-enyl]sulfanylbut-2-enamide

(E)-N-[(2S)-3-cyclohexyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]propan-2-yl]-3-hydroxy-2-[(Z)-prop-1-enyl]sulfanylbut-2-enamide (PubChem CID 142098255) has the molecular formula C27H38N4O6S2 and a molecular weight of 578.76 g/mol. Its IUPAC name is (E)-N-[(2S)-3-cyclohexyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]propan-2-yl]-3-hydroxy-2-[(Z)-prop-1-enyl]sulfanylbut-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(2S)-3-cyclohexyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]propan-2-yl]-3-hydroxy-2-[(Z)-prop-1-enyl]sulfanylbut-2-enamide
• PubChem CID: 142098255
• Molecular Formula: C27H38N4O6S2
• Molecular Weight: 578.76 g/mol
• Exact Mass: 578.22
• IUPAC Name: (E)-N-[(2S)-3-cyclohexyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]propan-2-yl]-3-hydroxy-2-[(Z)-prop-1-enyl]sulfanylbut-2-enamide
• SMILES: C/C=C\S/C(C(=O)N[C@@H](CC1CCCCC1)C(=O)NC1CCCN(S(=O)(=O)c2ccccn2)CC1=O)=C(\C)O
• InChI: InChI=1S/C27H38N4O6S2/c1-3-16-38-25(19(2)32)27(35)30-22(17-20-10-5-4-6-11-20)26(34)29-21-12-9-15-31(18-23(21)33)39(36,37)24-13-7-8-14-28-24/h3,7-8,13-14,16,20-22,32H,4-6,9-12,15,17-18H2,1-2H3,(H,29,34)(H,30,35)/b16-3-,25-19+/t21?,22-/m0/s1
• InChIKey: AZFRUDGLWNUUAQ-GNGVXTOPSA-N
• XLogP: 3.43
• TPSA: 145.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.76
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-3-cyclohexyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]propan-2-yl]-3-hydroxy-2-[(Z)-prop-1-enyl]sulfanylbut-2-enamide?

The IUPAC name of (E)-N-[(2S)-3-cyclohexyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]propan-2-yl]-3-hydroxy-2-[(Z)-prop-1-enyl]sulfanylbut-2-enamide (CID 142098255) is (E)-N-[(2S)-3-cyclohexyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]propan-2-yl]-3-hydroxy-2-[(Z)-prop-1-enyl]sulfanylbut-2-enamide.

What is the SMILES notation for (E)-N-[(2S)-3-cyclohexyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]propan-2-yl]-3-hydroxy-2-[(Z)-prop-1-enyl]sulfanylbut-2-enamide?

The canonical SMILES for (E)-N-[(2S)-3-cyclohexyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]propan-2-yl]-3-hydroxy-2-[(Z)-prop-1-enyl]sulfanylbut-2-enamide is C/C=C\S/C(C(=O)N[C@@H](CC1CCCCC1)C(=O)NC1CCCN(S(=O)(=O)c2ccccn2)CC1=O)=C(\C)O.

What is the InChIKey of (E)-N-[(2S)-3-cyclohexyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]propan-2-yl]-3-hydroxy-2-[(Z)-prop-1-enyl]sulfanylbut-2-enamide?

The InChIKey is AZFRUDGLWNUUAQ-GNGVXTOPSA-N. The full InChI is InChI=1S/C27H38N4O6S2/c1-3-16-38-25(19(2)32)27(35)30-22(17-20-10-5-4-6-11-20)26(34)29-21-12-9-15-31(18-23(21)33)39(36,37)24-13-7-8-14-28-24/h3,7-8,13-14,16,20-22,32H,4-6,9-12,15,17-18H2,1-2H3,(H,29,34)(H,30,35)/b16-3-,25-19+/t21?,22-/m0/s1.

What are the key properties of (E)-N-[(2S)-3-cyclohexyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]propan-2-yl]-3-hydroxy-2-[(Z)-prop-1-enyl]sulfanylbut-2-enamide?

(E)-N-[(2S)-3-cyclohexyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]propan-2-yl]-3-hydroxy-2-[(Z)-prop-1-enyl]sulfanylbut-2-enamide has a molecular weight of 578.76 g/mol, XLogP of 3.43, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(2S)-3-cyclohexyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]propan-2-yl]-3-hydroxy-2-[(Z)-prop-1-enyl]sulfanylbut-2-enamide is sourced from PubChem (CID 142098255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).