(3S)-6-chloro-N-hex-5-en-2-ylsulfonyl-5'-[[(1R,2R)-2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]spiro[1,2-dihydroindene-3,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide

C32H39ClN2O5S — CID 166665199

About (3S)-6-chloro-N-hex-5-en-2-ylsulfonyl-5'-[[(1R,2R)-2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]spiro[1,2-dihydroindene-3,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide

(3S)-6-chloro-N-hex-5-en-2-ylsulfonyl-5'-[[(1R,2R)-2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]spiro[1,2-dihydroindene-3,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide (PubChem CID 166665199) has the molecular formula C32H39ClN2O5S and a molecular weight of 599.19 g/mol. Its IUPAC name is (3S)-6-chloro-N-hex-5-en-2-ylsulfonyl-5'-[[(1R,2R)-2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]spiro[1,2-dihydroindene-3,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide.

Molecular Properties

• Compound Name: (3S)-6-chloro-N-hex-5-en-2-ylsulfonyl-5'-[[(1R,2R)-2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]spiro[1,2-dihydroindene-3,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
• PubChem CID: 166665199
• Molecular Formula: C32H39ClN2O5S
• Molecular Weight: 599.19 g/mol
• Exact Mass: 598.23
• IUPAC Name: (3S)-6-chloro-N-hex-5-en-2-ylsulfonyl-5'-[[(1R,2R)-2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]spiro[1,2-dihydroindene-3,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
• SMILES: C=CCCC(C)S(=O)(=O)NC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1C(O)C=C)C[C@@]1(CCc3cc(Cl)ccc31)CO2
• InChI: InChI=1S/C32H39ClN2O5S/c1-4-6-7-21(3)41(38,39)34-31(37)23-9-13-30-28(17-23)35(18-24-8-11-26(24)29(36)5-2)19-32(20-40-30)15-14-22-16-25(33)10-12-27(22)32/h4-5,9-10,12-13,16-17,21,24,26,29,36H,1-2,6-8,11,14-15,18-20H2,3H3,(H,34,37)/t21?,24-,26+,29?,32-/m0/s1
• InChIKey: BVBALCBMBARHIA-RLMXSNDNSA-N
• XLogP: 5.41
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.19
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-6-chloro-N-hex-5-en-2-ylsulfonyl-5'-[[(1R,2R)-2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]spiro[1,2-dihydroindene-3,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

The IUPAC name of (3S)-6-chloro-N-hex-5-en-2-ylsulfonyl-5'-[[(1R,2R)-2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]spiro[1,2-dihydroindene-3,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide (CID 166665199) is (3S)-6-chloro-N-hex-5-en-2-ylsulfonyl-5'-[[(1R,2R)-2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]spiro[1,2-dihydroindene-3,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide.

What is the SMILES notation for (3S)-6-chloro-N-hex-5-en-2-ylsulfonyl-5'-[[(1R,2R)-2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]spiro[1,2-dihydroindene-3,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

The canonical SMILES for (3S)-6-chloro-N-hex-5-en-2-ylsulfonyl-5'-[[(1R,2R)-2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]spiro[1,2-dihydroindene-3,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide is C=CCCC(C)S(=O)(=O)NC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1C(O)C=C)C[C@@]1(CCc3cc(Cl)ccc31)CO2.

What is the InChIKey of (3S)-6-chloro-N-hex-5-en-2-ylsulfonyl-5'-[[(1R,2R)-2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]spiro[1,2-dihydroindene-3,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

The InChIKey is BVBALCBMBARHIA-RLMXSNDNSA-N. The full InChI is InChI=1S/C32H39ClN2O5S/c1-4-6-7-21(3)41(38,39)34-31(37)23-9-13-30-28(17-23)35(18-24-8-11-26(24)29(36)5-2)19-32(20-40-30)15-14-22-16-25(33)10-12-27(22)32/h4-5,9-10,12-13,16-17,21,24,26,29,36H,1-2,6-8,11,14-15,18-20H2,3H3,(H,34,37)/t21?,24-,26+,29?,32-/m0/s1.

What are the key properties of (3S)-6-chloro-N-hex-5-en-2-ylsulfonyl-5'-[[(1R,2R)-2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]spiro[1,2-dihydroindene-3,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

(3S)-6-chloro-N-hex-5-en-2-ylsulfonyl-5'-[[(1R,2R)-2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]spiro[1,2-dihydroindene-3,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide has a molecular weight of 599.19 g/mol, XLogP of 5.41, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-6-chloro-N-hex-5-en-2-ylsulfonyl-5'-[[(1R,2R)-2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]spiro[1,2-dihydroindene-3,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide is sourced from PubChem (CID 166665199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).