(4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-[(2S)-1-[(2S)-oxolan-2-yl]hex-5-en-2-yl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide

C40H53ClN2O6S — CID 159557984

About (4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-[(2S)-1-[(2S)-oxolan-2-yl]hex-5-en-2-yl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide

(4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-[(2S)-1-[(2S)-oxolan-2-yl]hex-5-en-2-yl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide (PubChem CID 159557984) has the molecular formula C40H53ClN2O6S and a molecular weight of 725.39 g/mol. Its IUPAC name is (4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-[(2S)-1-[(2S)-oxolan-2-yl]hex-5-en-2-yl]sulfonylspiro[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-[(E,1S)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-[(2S)-1-[(2S)-oxolan-2-yl]hex-5-en-2-yl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
• PubChem CID: 159557984
• Molecular Formula: C40H53ClN2O6S
• Molecular Weight: 725.39 g/mol
• Exact Mass: 724.33
• IUPAC Name: (4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-[(2S)-1-[(2S)-oxolan-2-yl]hex-5-en-2-yl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
• SMILES: C=CCC[C@@H](C[C@@H]1CCCO1)S(=O)(=O)NC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@@H](O)/C=C/CCC)C[C@@]1(CCCc3cc(Cl)ccc31)CO2
• InChI: InChI=1S/C40H53ClN2O6S/c1-3-5-7-13-37(44)34-17-14-30(34)25-43-26-40(20-8-10-28-22-31(41)16-18-35(28)40)27-49-38-19-15-29(23-36(38)43)39(45)42-50(46,47)33(12-6-4-2)24-32-11-9-21-48-32/h4,7,13,15-16,18-19,22-23,30,32-34,37,44H,2-3,5-6,8-12,14,17,20-21,24-27H2,1H3,(H,42,45)/b13-7+/t30-,32-,33-,34+,37-,40-/m0/s1
• InChIKey: IEYLWOVVXNJNFB-XAMCMZOVSA-N
• XLogP: 7.52
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.39
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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,2R)-2-[(E,1S)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-[(2S)-1-[(2S)-oxolan-2-yl]hex-5-en-2-yl]sulfonylspiro[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-[(E,1S)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-[(2S)-1-[(2S)-oxolan-2-yl]hex-5-en-2-yl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide (CID 159557984) is (4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-[(2S)-1-[(2S)-oxolan-2-yl]hex-5-en-2-yl]sulfonylspiro[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-[(E,1S)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-[(2S)-1-[(2S)-oxolan-2-yl]hex-5-en-2-yl]sulfonylspiro[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-[(E,1S)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-[(2S)-1-[(2S)-oxolan-2-yl]hex-5-en-2-yl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide is C=CCC[C@@H](C[C@@H]1CCCO1)S(=O)(=O)NC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@@H](O)/C=C/CCC)C[C@@]1(CCCc3cc(Cl)ccc31)CO2.

What is the InChIKey of (4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-[(2S)-1-[(2S)-oxolan-2-yl]hex-5-en-2-yl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

The InChIKey is IEYLWOVVXNJNFB-XAMCMZOVSA-N. The full InChI is InChI=1S/C40H53ClN2O6S/c1-3-5-7-13-37(44)34-17-14-30(34)25-43-26-40(20-8-10-28-22-31(41)16-18-35(28)40)27-49-38-19-15-29(23-36(38)43)39(45)42-50(46,47)33(12-6-4-2)24-32-11-9-21-48-32/h4,7,13,15-16,18-19,22-23,30,32-34,37,44H,2-3,5-6,8-12,14,17,20-21,24-27H2,1H3,(H,42,45)/b13-7+/t30-,32-,33-,34+,37-,40-/m0/s1.

What are the key properties of (4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-[(2S)-1-[(2S)-oxolan-2-yl]hex-5-en-2-yl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

(4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-[(2S)-1-[(2S)-oxolan-2-yl]hex-5-en-2-yl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide has a molecular weight of 725.39 g/mol, XLogP of 7.52, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-[(2S)-1-[(2S)-oxolan-2-yl]hex-5-en-2-yl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide is sourced from PubChem (CID 159557984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).