N-[(E,2R)-1-[(2S,4R)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-4-[2-(4-chlorophenyl)ethyl]pyrrolidin-1-yl]-5-(1-hydroxycyclohexyl)-1-oxopent-4-en-2-yl]methanesulfonamide

C39H51ClN4O7S — CID 58474064

About N-[(E,2R)-1-[(2S,4R)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-4-[2-(4-chlorophenyl)ethyl]pyrrolidin-1-yl]-5-(1-hydroxycyclohexyl)-1-oxopent-4-en-2-yl]methanesulfonamide

N-[(E,2R)-1-[(2S,4R)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-4-[2-(4-chlorophenyl)ethyl]pyrrolidin-1-yl]-5-(1-hydroxycyclohexyl)-1-oxopent-4-en-2-yl]methanesulfonamide (PubChem CID 58474064) has the molecular formula C39H51ClN4O7S and a molecular weight of 755.38 g/mol. Its IUPAC name is N-[(E,2R)-1-[(2S,4R)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-4-[2-(4-chlorophenyl)ethyl]pyrrolidin-1-yl]-5-(1-hydroxycyclohexyl)-1-oxopent-4-en-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[(E,2R)-1-[(2S,4R)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-4-[2-(4-chlorophenyl)ethyl]pyrrolidin-1-yl]-5-(1-hydroxycyclohexyl)-1-oxopent-4-en-2-yl]methanesulfonamide
• PubChem CID: 58474064
• Molecular Formula: C39H51ClN4O7S
• Molecular Weight: 755.38 g/mol
• Exact Mass: 754.32
• IUPAC Name: N-[(E,2R)-1-[(2S,4R)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-4-[2-(4-chlorophenyl)ethyl]pyrrolidin-1-yl]-5-(1-hydroxycyclohexyl)-1-oxopent-4-en-2-yl]methanesulfonamide
• SMILES: CS(=O)(=O)N[C@H](C/C=C/C1(O)CCCCC1)C(=O)N1C[C@H](CCc2ccc(Cl)cc2)C[C@H]1C(=O)C[C@@H](CCCCN)C(=O)c1nc2ccccc2o1
• InChI: InChI=1S/C39H51ClN4O7S/c1-52(49,50)43-32(12-9-22-39(48)20-6-2-7-21-39)38(47)44-26-28(15-14-27-16-18-30(40)19-17-27)24-33(44)34(45)25-29(10-5-8-23-41)36(46)37-42-31-11-3-4-13-35(31)51-37/h3-4,9,11,13,16-19,22,28-29,32-33,43,48H,2,5-8,10,12,14-15,20-21,23-26,41H2,1H3/b22-9+/t28-,29-,32-,33+/m1/s1
• InChIKey: AIVUJIHWWYQBNW-IIYLCENLSA-N
• XLogP: 5.78
• TPSA: 172.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.38
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E,2R)-1-[(2S,4R)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-4-[2-(4-chlorophenyl)ethyl]pyrrolidin-1-yl]-5-(1-hydroxycyclohexyl)-1-oxopent-4-en-2-yl]methanesulfonamide?

The IUPAC name of N-[(E,2R)-1-[(2S,4R)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-4-[2-(4-chlorophenyl)ethyl]pyrrolidin-1-yl]-5-(1-hydroxycyclohexyl)-1-oxopent-4-en-2-yl]methanesulfonamide (CID 58474064) is N-[(E,2R)-1-[(2S,4R)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-4-[2-(4-chlorophenyl)ethyl]pyrrolidin-1-yl]-5-(1-hydroxycyclohexyl)-1-oxopent-4-en-2-yl]methanesulfonamide.

What is the SMILES notation for N-[(E,2R)-1-[(2S,4R)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-4-[2-(4-chlorophenyl)ethyl]pyrrolidin-1-yl]-5-(1-hydroxycyclohexyl)-1-oxopent-4-en-2-yl]methanesulfonamide?

The canonical SMILES for N-[(E,2R)-1-[(2S,4R)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-4-[2-(4-chlorophenyl)ethyl]pyrrolidin-1-yl]-5-(1-hydroxycyclohexyl)-1-oxopent-4-en-2-yl]methanesulfonamide is CS(=O)(=O)N[C@H](C/C=C/C1(O)CCCCC1)C(=O)N1C[C@H](CCc2ccc(Cl)cc2)C[C@H]1C(=O)C[C@@H](CCCCN)C(=O)c1nc2ccccc2o1.

What is the InChIKey of N-[(E,2R)-1-[(2S,4R)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-4-[2-(4-chlorophenyl)ethyl]pyrrolidin-1-yl]-5-(1-hydroxycyclohexyl)-1-oxopent-4-en-2-yl]methanesulfonamide?

The InChIKey is AIVUJIHWWYQBNW-IIYLCENLSA-N. The full InChI is InChI=1S/C39H51ClN4O7S/c1-52(49,50)43-32(12-9-22-39(48)20-6-2-7-21-39)38(47)44-26-28(15-14-27-16-18-30(40)19-17-27)24-33(44)34(45)25-29(10-5-8-23-41)36(46)37-42-31-11-3-4-13-35(31)51-37/h3-4,9,11,13,16-19,22,28-29,32-33,43,48H,2,5-8,10,12,14-15,20-21,23-26,41H2,1H3/b22-9+/t28-,29-,32-,33+/m1/s1.

What are the key properties of N-[(E,2R)-1-[(2S,4R)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-4-[2-(4-chlorophenyl)ethyl]pyrrolidin-1-yl]-5-(1-hydroxycyclohexyl)-1-oxopent-4-en-2-yl]methanesulfonamide?

N-[(E,2R)-1-[(2S,4R)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-4-[2-(4-chlorophenyl)ethyl]pyrrolidin-1-yl]-5-(1-hydroxycyclohexyl)-1-oxopent-4-en-2-yl]methanesulfonamide has a molecular weight of 755.38 g/mol, XLogP of 5.78, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E,2R)-1-[(2S,4R)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-4-[2-(4-chlorophenyl)ethyl]pyrrolidin-1-yl]-5-(1-hydroxycyclohexyl)-1-oxopent-4-en-2-yl]methanesulfonamide is sourced from PubChem (CID 58474064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).