(4S)-N-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]but-3-enyl]sulfonyl-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide

C49H59ClN2O6SSi — CID 159247412

About (4S)-N-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]but-3-enyl]sulfonyl-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide

(4S)-N-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]but-3-enyl]sulfonyl-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide (PubChem CID 159247412) has the molecular formula C49H59ClN2O6SSi and a molecular weight of 867.63 g/mol. Its IUPAC name is (4S)-N-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]but-3-enyl]sulfonyl-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide.

Molecular Properties

• Compound Name: (4S)-N-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]but-3-enyl]sulfonyl-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
• PubChem CID: 159247412
• Molecular Formula: C49H59ClN2O6SSi
• Molecular Weight: 867.63 g/mol
• Exact Mass: 866.36
• IUPAC Name: (4S)-N-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]but-3-enyl]sulfonyl-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
• SMILES: 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)CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc21
• InChI: InChI=1S/C49H59ClN2O6SSi/c1-6-15-45(53)42-24-21-38(42)30-52-33-49(27-14-16-36-28-39(50)23-25-43(36)49)34-57-46-26-22-37(29-44(46)52)47(54)51-59(55,56)32-35(7-2)31-58-60(48(3,4)5,40-17-10-8-11-18-40)41-19-12-9-13-20-41/h6-13,17-20,22-23,25-26,28-29,35,38,42,45,53H,1-2,14-16,21,24,27,30-34H2,3-5H3,(H,51,54)/t35-,38-,42+,45-,49-/m0/s1
• InChIKey: HBTPJFGPKGOCPU-WPKVMIPOSA-N
• XLogP: 8.21
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.63
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]but-3-enyl]sulfonyl-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

The IUPAC name of (4S)-N-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]but-3-enyl]sulfonyl-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide (CID 159247412) is (4S)-N-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]but-3-enyl]sulfonyl-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide.

What is the SMILES notation for (4S)-N-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]but-3-enyl]sulfonyl-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

The canonical SMILES for (4S)-N-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]but-3-enyl]sulfonyl-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide is 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)CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc21.

What is the InChIKey of (4S)-N-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]but-3-enyl]sulfonyl-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

The InChIKey is HBTPJFGPKGOCPU-WPKVMIPOSA-N. The full InChI is InChI=1S/C49H59ClN2O6SSi/c1-6-15-45(53)42-24-21-38(42)30-52-33-49(27-14-16-36-28-39(50)23-25-43(36)49)34-57-46-26-22-37(29-44(46)52)47(54)51-59(55,56)32-35(7-2)31-58-60(48(3,4)5,40-17-10-8-11-18-40)41-19-12-9-13-20-41/h6-13,17-20,22-23,25-26,28-29,35,38,42,45,53H,1-2,14-16,21,24,27,30-34H2,3-5H3,(H,51,54)/t35-,38-,42+,45-,49-/m0/s1.

What are the key properties of (4S)-N-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]but-3-enyl]sulfonyl-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

(4S)-N-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]but-3-enyl]sulfonyl-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide has a molecular weight of 867.63 g/mol, XLogP of 8.21, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]but-3-enyl]sulfonyl-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide is sourced from PubChem (CID 159247412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).