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

C33H41ClN2O5S — CID 162456802

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

(4S)-7-chloro-5'-[[(1R,2R)-2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-N-pent-4-enylsulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide (PubChem CID 162456802) has the molecular formula C33H41ClN2O5S and a molecular weight of 613.22 g/mol. Its IUPAC name is (4S)-7-chloro-5'-[[(1R,2R)-2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-N-pent-4-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,2R)-2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-N-pent-4-enylsulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
• PubChem CID: 162456802
• Molecular Formula: C33H41ClN2O5S
• Molecular Weight: 613.22 g/mol
• Exact Mass: 612.24
• IUPAC Name: (4S)-7-chloro-5'-[[(1R,2R)-2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-N-pent-4-enylsulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
• SMILES: C=CCCCS(=O)(=O)NC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1C(O)CC=C)C[C@@]1(CCCc3cc(Cl)ccc31)CO2
• InChI: InChI=1S/C33H41ClN2O5S/c1-3-5-6-17-42(39,40)35-32(38)24-11-15-31-29(19-24)36(20-25-10-13-27(25)30(37)8-4-2)21-33(22-41-31)16-7-9-23-18-26(34)12-14-28(23)33/h3-4,11-12,14-15,18-19,25,27,30,37H,1-2,5-10,13,16-17,20-22H2,(H,35,38)/t25-,27+,30?,33-/m0/s1
• InChIKey: AIHWVLONNCAPJV-XGQGSABESA-N
• XLogP: 5.80
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.22
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 (4S)-7-chloro-5'-[[(1R,2R)-2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-N-pent-4-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,2R)-2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-N-pent-4-enylsulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide (CID 162456802) is (4S)-7-chloro-5'-[[(1R,2R)-2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-N-pent-4-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,2R)-2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-N-pent-4-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,2R)-2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-N-pent-4-enylsulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide is C=CCCCS(=O)(=O)NC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1C(O)CC=C)C[C@@]1(CCCc3cc(Cl)ccc31)CO2.

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

The InChIKey is AIHWVLONNCAPJV-XGQGSABESA-N. The full InChI is InChI=1S/C33H41ClN2O5S/c1-3-5-6-17-42(39,40)35-32(38)24-11-15-31-29(19-24)36(20-25-10-13-27(25)30(37)8-4-2)21-33(22-41-31)16-7-9-23-18-26(34)12-14-28(23)33/h3-4,11-12,14-15,18-19,25,27,30,37H,1-2,5-10,13,16-17,20-22H2,(H,35,38)/t25-,27+,30?,33-/m0/s1.

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

(4S)-7-chloro-5'-[[(1R,2R)-2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-N-pent-4-enylsulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide has a molecular weight of 613.22 g/mol, XLogP of 5.80, 11 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,2R)-2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-N-pent-4-enylsulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide is sourced from PubChem (CID 162456802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).