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

C67H86Cl2N4O10S2 — CID 157228162

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

(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]cyclobutyl]methyl]-N-[(2R)-2-methylbut-3-enyl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]cyclobutyl]methyl]-N-[(2S)-2-methylbut-3-enyl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;methane (PubChem CID 157228162) has the molecular formula C67H86Cl2N4O10S2 and a molecular weight of 1242.48 g/mol. Its IUPAC name is (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]cyclobutyl]methyl]-N-[(2R)-2-methylbut-3-enyl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]cyclobutyl]methyl]-N-[(2S)-2-methylbut-3-enyl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;methane.

Molecular Properties

• Compound Name: (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]cyclobutyl]methyl]-N-[(2R)-2-methylbut-3-enyl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]cyclobutyl]methyl]-N-[(2S)-2-methylbut-3-enyl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;methane
• PubChem CID: 157228162
• Molecular Formula: C67H86Cl2N4O10S2
• Molecular Weight: 1242.48 g/mol
• Exact Mass: 1240.52
• IUPAC Name: (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]cyclobutyl]methyl]-N-[(2R)-2-methylbut-3-enyl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]cyclobutyl]methyl]-N-[(2S)-2-methylbut-3-enyl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;methane
• SMILES: C.C=CC[C@H](O)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)NS(=O)(=O)C[C@@H](C)C=C)cc21.C=CC[C@H](O)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)NS(=O)(=O)C[C@H](C)C=C)cc21
• InChI: InChI=1S/2C33H41ClN2O5S.CH4/c2*1-4-7-30(37)27-12-9-25(27)18-36-20-33(15-6-8-23-16-26(34)11-13-28(23)33)21-41-31-14-10-24(17-29(31)36)32(38)35-42(39,40)19-22(3)5-2;/h2*4-5,10-11,13-14,16-17,22,25,27,30,37H,1-2,6-9,12,15,18-21H2,3H3,(H,35,38);1H4/t22-,25+,27-,30+,33+;22-,25-,27+,30-,33-;/m10./s1
• InChIKey: ATUGHRBGJZVAPO-NTCXQKFQSA-N
• XLogP: 11.95
• TPSA: 191.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1242.48
LogP ≤ 5	11.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-[(1S)-1-hydroxybut-3-enyl]cyclobutyl]methyl]-N-[(2R)-2-methylbut-3-enyl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]cyclobutyl]methyl]-N-[(2S)-2-methylbut-3-enyl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;methane?

The IUPAC name of (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]cyclobutyl]methyl]-N-[(2R)-2-methylbut-3-enyl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]cyclobutyl]methyl]-N-[(2S)-2-methylbut-3-enyl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;methane (CID 157228162) is (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]cyclobutyl]methyl]-N-[(2R)-2-methylbut-3-enyl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]cyclobutyl]methyl]-N-[(2S)-2-methylbut-3-enyl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;methane.

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

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

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

The InChIKey is ATUGHRBGJZVAPO-NTCXQKFQSA-N. The full InChI is InChI=1S/2C33H41ClN2O5S.CH4/c2*1-4-7-30(37)27-12-9-25(27)18-36-20-33(15-6-8-23-16-26(34)11-13-28(23)33)21-41-31-14-10-24(17-29(31)36)32(38)35-42(39,40)19-22(3)5-2;/h2*4-5,10-11,13-14,16-17,22,25,27,30,37H,1-2,6-9,12,15,18-21H2,3H3,(H,35,38);1H4/t22-,25+,27-,30+,33+;22-,25-,27+,30-,33-;/m10./s1.

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

(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]cyclobutyl]methyl]-N-[(2R)-2-methylbut-3-enyl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]cyclobutyl]methyl]-N-[(2S)-2-methylbut-3-enyl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;methane has a molecular weight of 1242.48 g/mol, XLogP of 11.95, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]cyclobutyl]methyl]-N-[(2R)-2-methylbut-3-enyl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]cyclobutyl]methyl]-N-[(2S)-2-methylbut-3-enyl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;methane is sourced from PubChem (CID 157228162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).