(4S)-N-[tert-butyl(dimethyl)silyl]-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide

C32H45ClN2O4SSi — CID 168833067

About (4S)-N-[tert-butyl(dimethyl)silyl]-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide

(4S)-N-[tert-butyl(dimethyl)silyl]-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide (PubChem CID 168833067) has the molecular formula C32H45ClN2O4SSi and a molecular weight of 617.33 g/mol. Its IUPAC name is (4S)-N-[tert-butyl(dimethyl)silyl]-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide.

Molecular Properties

• Compound Name: (4S)-N-[tert-butyl(dimethyl)silyl]-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide
• PubChem CID: 168833067
• Molecular Formula: C32H45ClN2O4SSi
• Molecular Weight: 617.33 g/mol
• Exact Mass: 616.26
• IUPAC Name: (4S)-N-[tert-butyl(dimethyl)silyl]-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide
• SMILES: C=C[C@H](O)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(S(=O)(=O)N[Si](C)(C)C(C)(C)C)cc21
• InChI: InChI=1S/C32H45ClN2O4SSi/c1-7-29(36)26-13-10-23(26)19-35-20-32(16-8-9-22-17-24(33)11-14-27(22)32)21-39-30-15-12-25(18-28(30)35)40(37,38)34-41(5,6)31(2,3)4/h7,11-12,14-15,17-18,23,26,29,34,36H,1,8-10,13,16,19-21H2,2-6H3/t23-,26+,29-,32-/m0/s1
• InChIKey: FRMNZUFCVSYDNJ-WGBWNQRKSA-N
• XLogP: 6.67
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.33
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[tert-butyl(dimethyl)silyl]-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide?

The IUPAC name of (4S)-N-[tert-butyl(dimethyl)silyl]-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide (CID 168833067) is (4S)-N-[tert-butyl(dimethyl)silyl]-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide.

What is the SMILES notation for (4S)-N-[tert-butyl(dimethyl)silyl]-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide?

The canonical SMILES for (4S)-N-[tert-butyl(dimethyl)silyl]-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide is C=C[C@H](O)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(S(=O)(=O)N[Si](C)(C)C(C)(C)C)cc21.

What is the InChIKey of (4S)-N-[tert-butyl(dimethyl)silyl]-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide?

The InChIKey is FRMNZUFCVSYDNJ-WGBWNQRKSA-N. The full InChI is InChI=1S/C32H45ClN2O4SSi/c1-7-29(36)26-13-10-23(26)19-35-20-32(16-8-9-22-17-24(33)11-14-27(22)32)21-39-30-15-12-25(18-28(30)35)40(37,38)34-41(5,6)31(2,3)4/h7,11-12,14-15,17-18,23,26,29,34,36H,1,8-10,13,16,19-21H2,2-6H3/t23-,26+,29-,32-/m0/s1.

What are the key properties of (4S)-N-[tert-butyl(dimethyl)silyl]-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide?

(4S)-N-[tert-butyl(dimethyl)silyl]-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide has a molecular weight of 617.33 g/mol, XLogP of 6.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-[tert-butyl(dimethyl)silyl]-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide is sourced from PubChem (CID 168833067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).