(4S)-7-chloro-5'-[[(1R,2S)-2-(2-hydroxypent-4-enyl)cyclobutyl]methyl]-N-prop-2-enylsulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide

C32H39ClN2O5S — CID 166665107

About (4S)-7-chloro-5'-[[(1R,2S)-2-(2-hydroxypent-4-enyl)cyclobutyl]methyl]-N-prop-2-enylsulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide

(4S)-7-chloro-5'-[[(1R,2S)-2-(2-hydroxypent-4-enyl)cyclobutyl]methyl]-N-prop-2-enylsulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide (PubChem CID 166665107) has the molecular formula C32H39ClN2O5S and a molecular weight of 599.19 g/mol. Its IUPAC name is (4S)-7-chloro-5'-[[(1R,2S)-2-(2-hydroxypent-4-enyl)cyclobutyl]methyl]-N-prop-2-enylsulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide.

Molecular Properties

• Compound Name: (4S)-7-chloro-5'-[[(1R,2S)-2-(2-hydroxypent-4-enyl)cyclobutyl]methyl]-N-prop-2-enylsulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
• PubChem CID: 166665107
• Molecular Formula: C32H39ClN2O5S
• Molecular Weight: 599.19 g/mol
• Exact Mass: 598.23
• IUPAC Name: (4S)-7-chloro-5'-[[(1R,2S)-2-(2-hydroxypent-4-enyl)cyclobutyl]methyl]-N-prop-2-enylsulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
• SMILES: C=CCC(O)C[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)NS(=O)(=O)CC=C)cc21
• InChI: InChI=1S/C32H39ClN2O5S/c1-3-6-27(36)17-22-8-9-25(22)19-35-20-32(14-5-7-23-16-26(33)11-12-28(23)32)21-40-30-13-10-24(18-29(30)35)31(37)34-41(38,39)15-4-2/h3-4,10-13,16,18,22,25,27,36H,1-2,5-9,14-15,17,19-21H2,(H,34,37)/t22-,25-,27?,32-/m0/s1
• InChIKey: YORSJBBCFKDOPU-UXZWVLQVSA-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 (4S)-7-chloro-5'-[[(1R,2S)-2-(2-hydroxypent-4-enyl)cyclobutyl]methyl]-N-prop-2-enylsulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

The IUPAC name of (4S)-7-chloro-5'-[[(1R,2S)-2-(2-hydroxypent-4-enyl)cyclobutyl]methyl]-N-prop-2-enylsulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide (CID 166665107) is (4S)-7-chloro-5'-[[(1R,2S)-2-(2-hydroxypent-4-enyl)cyclobutyl]methyl]-N-prop-2-enylsulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide.

What is the SMILES notation for (4S)-7-chloro-5'-[[(1R,2S)-2-(2-hydroxypent-4-enyl)cyclobutyl]methyl]-N-prop-2-enylsulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

The canonical SMILES for (4S)-7-chloro-5'-[[(1R,2S)-2-(2-hydroxypent-4-enyl)cyclobutyl]methyl]-N-prop-2-enylsulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide is C=CCC(O)C[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)NS(=O)(=O)CC=C)cc21.

What is the InChIKey of (4S)-7-chloro-5'-[[(1R,2S)-2-(2-hydroxypent-4-enyl)cyclobutyl]methyl]-N-prop-2-enylsulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

The InChIKey is YORSJBBCFKDOPU-UXZWVLQVSA-N. The full InChI is InChI=1S/C32H39ClN2O5S/c1-3-6-27(36)17-22-8-9-25(22)19-35-20-32(14-5-7-23-16-26(33)11-12-28(23)32)21-40-30-13-10-24(18-29(30)35)31(37)34-41(38,39)15-4-2/h3-4,10-13,16,18,22,25,27,36H,1-2,5-9,14-15,17,19-21H2,(H,34,37)/t22-,25-,27?,32-/m0/s1.

What are the key properties of (4S)-7-chloro-5'-[[(1R,2S)-2-(2-hydroxypent-4-enyl)cyclobutyl]methyl]-N-prop-2-enylsulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

(4S)-7-chloro-5'-[[(1R,2S)-2-(2-hydroxypent-4-enyl)cyclobutyl]methyl]-N-prop-2-enylsulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-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 (4S)-7-chloro-5'-[[(1R,2S)-2-(2-hydroxypent-4-enyl)cyclobutyl]methyl]-N-prop-2-enylsulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide is sourced from PubChem (CID 166665107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).