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

C39H48ClN3O5S2 — CID 166665238

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

(4S)-7-chloro-5'-[[(1R,2S)-2-[(E)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-[1-(1,3-thiazol-2-yl)hex-5-en-2-ylsulfonyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide (PubChem CID 166665238) has the molecular formula C39H48ClN3O5S2 and a molecular weight of 738.42 g/mol. Its IUPAC name is (4S)-7-chloro-5'-[[(1R,2S)-2-[(E)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-[1-(1,3-thiazol-2-yl)hex-5-en-2-ylsulfonyl]spiro[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-[(E)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-[1-(1,3-thiazol-2-yl)hex-5-en-2-ylsulfonyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
• PubChem CID: 166665238
• Molecular Formula: C39H48ClN3O5S2
• Molecular Weight: 738.42 g/mol
• Exact Mass: 737.27
• IUPAC Name: (4S)-7-chloro-5'-[[(1R,2S)-2-[(E)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-[1-(1,3-thiazol-2-yl)hex-5-en-2-ylsulfonyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
• SMILES: C=CCCC(Cc1nccs1)S(=O)(=O)NC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@@H]1C(O)/C=C/CCC)C[C@@]1(CCCc3cc(Cl)ccc31)CO2
• InChI: InChI=1S/C39H48ClN3O5S2/c1-3-5-7-11-35(44)32-15-12-29(32)24-43-25-39(18-8-9-27-21-30(40)14-16-33(27)39)26-48-36-17-13-28(22-34(36)43)38(45)42-50(46,47)31(10-6-4-2)23-37-41-19-20-49-37/h4,7,11,13-14,16-17,19-22,29,31-32,35,44H,2-3,5-6,8-10,12,15,18,23-26H2,1H3,(H,42,45)/b11-7+/t29-,31?,32-,35?,39-/m0/s1
• InChIKey: CMASLHIOSMYFIV-WUVCNVGPSA-N
• XLogP: 7.65
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.42
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(E)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-[1-(1,3-thiazol-2-yl)hex-5-en-2-ylsulfonyl]spiro[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-[(E)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-[1-(1,3-thiazol-2-yl)hex-5-en-2-ylsulfonyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide (CID 166665238) is (4S)-7-chloro-5'-[[(1R,2S)-2-[(E)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-[1-(1,3-thiazol-2-yl)hex-5-en-2-ylsulfonyl]spiro[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-[(E)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-[1-(1,3-thiazol-2-yl)hex-5-en-2-ylsulfonyl]spiro[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-[(E)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-[1-(1,3-thiazol-2-yl)hex-5-en-2-ylsulfonyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide is C=CCCC(Cc1nccs1)S(=O)(=O)NC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@@H]1C(O)/C=C/CCC)C[C@@]1(CCCc3cc(Cl)ccc31)CO2.

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

The InChIKey is CMASLHIOSMYFIV-WUVCNVGPSA-N. The full InChI is InChI=1S/C39H48ClN3O5S2/c1-3-5-7-11-35(44)32-15-12-29(32)24-43-25-39(18-8-9-27-21-30(40)14-16-33(27)39)26-48-36-17-13-28(22-34(36)43)38(45)42-50(46,47)31(10-6-4-2)23-37-41-19-20-49-37/h4,7,11,13-14,16-17,19-22,29,31-32,35,44H,2-3,5-6,8-10,12,15,18,23-26H2,1H3,(H,42,45)/b11-7+/t29-,31?,32-,35?,39-/m0/s1.

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

(4S)-7-chloro-5'-[[(1R,2S)-2-[(E)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-[1-(1,3-thiazol-2-yl)hex-5-en-2-ylsulfonyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide has a molecular weight of 738.42 g/mol, XLogP of 7.65, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-7-chloro-5'-[[(1R,2S)-2-[(E)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-[1-(1,3-thiazol-2-yl)hex-5-en-2-ylsulfonyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide is sourced from PubChem (CID 166665238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).