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

C36H47ClN2O6S — CID 158113422

About (4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-[(2R,3R)-3-hydroxyhex-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-[(2R,3R)-3-hydroxyhex-5-en-2-yl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide (PubChem CID 158113422) has the molecular formula C36H47ClN2O6S and a molecular weight of 671.30 g/mol. Its IUPAC name is (4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-[(2R,3R)-3-hydroxyhex-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-[(2R,3R)-3-hydroxyhex-5-en-2-yl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
• PubChem CID: 158113422
• Molecular Formula: C36H47ClN2O6S
• Molecular Weight: 671.30 g/mol
• Exact Mass: 670.28
• IUPAC Name: (4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-[(2R,3R)-3-hydroxyhex-5-en-2-yl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
• SMILES: C=CC[C@@H](O)[C@@H](C)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/C36H47ClN2O6S/c1-4-6-7-11-33(41)29-15-12-27(29)21-39-22-36(18-8-10-25-19-28(37)14-16-30(25)36)23-45-34-17-13-26(20-31(34)39)35(42)38-46(43,44)24(3)32(40)9-5-2/h5,7,11,13-14,16-17,19-20,24,27,29,32-33,40-41H,2,4,6,8-10,12,15,18,21-23H2,1,3H3,(H,38,42)/b11-7+/t24-,27+,29-,32-,33+,36+/m1/s1
• InChIKey: KHOHBWAZVUGVIJ-XMRIDBAVSA-N
• XLogP: 5.94
• TPSA: 116.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.30
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
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-[(2R,3R)-3-hydroxyhex-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-[(2R,3R)-3-hydroxyhex-5-en-2-yl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide (CID 158113422) is (4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-[(2R,3R)-3-hydroxyhex-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-[(2R,3R)-3-hydroxyhex-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-[(2R,3R)-3-hydroxyhex-5-en-2-yl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide is C=CC[C@@H](O)[C@@H](C)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-[(2R,3R)-3-hydroxyhex-5-en-2-yl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

The InChIKey is KHOHBWAZVUGVIJ-XMRIDBAVSA-N. The full InChI is InChI=1S/C36H47ClN2O6S/c1-4-6-7-11-33(41)29-15-12-27(29)21-39-22-36(18-8-10-25-19-28(37)14-16-30(25)36)23-45-34-17-13-26(20-31(34)39)35(42)38-46(43,44)24(3)32(40)9-5-2/h5,7,11,13-14,16-17,19-20,24,27,29,32-33,40-41H,2,4,6,8-10,12,15,18,21-23H2,1,3H3,(H,38,42)/b11-7+/t24-,27+,29-,32-,33+,36+/m1/s1.

What are the key properties of (4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-[(2R,3R)-3-hydroxyhex-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-[(2R,3R)-3-hydroxyhex-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 671.30 g/mol, XLogP of 5.94, 12 rotatable bonds, 3 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-[(2R,3R)-3-hydroxyhex-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 158113422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).