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

C34H43ClN2O5S — CID 146336935

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

(4S)-7-chloro-5'-[[(1R,2R)-2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-N-(2-methylpent-4-en-2-ylsulfonyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide (PubChem CID 146336935) has the molecular formula C34H43ClN2O5S and a molecular weight of 627.25 g/mol. Its IUPAC name is (4S)-7-chloro-5'-[[(1R,2R)-2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-N-(2-methylpent-4-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,2R)-2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-N-(2-methylpent-4-en-2-ylsulfonyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
• PubChem CID: 146336935
• Molecular Formula: C34H43ClN2O5S
• Molecular Weight: 627.25 g/mol
• Exact Mass: 626.26
• IUPAC Name: (4S)-7-chloro-5'-[[(1R,2R)-2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-N-(2-methylpent-4-en-2-ylsulfonyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
• SMILES: C=CCC(O)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)NS(=O)(=O)C(C)(C)CC=C)cc21
• InChI: InChI=1S/C34H43ClN2O5S/c1-5-8-30(38)27-13-10-25(27)20-37-21-34(17-7-9-23-18-26(35)12-14-28(23)34)22-42-31-15-11-24(19-29(31)37)32(39)36-43(40,41)33(3,4)16-6-2/h5-6,11-12,14-15,18-19,25,27,30,38H,1-2,7-10,13,16-17,20-22H2,3-4H3,(H,36,39)/t25-,27+,30?,34-/m0/s1
• InChIKey: XBSKITHOZWSBOK-KLQAGZOSSA-N
• XLogP: 6.19
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.25
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-N-(2-methylpent-4-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,2R)-2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-N-(2-methylpent-4-en-2-ylsulfonyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide (CID 146336935) is (4S)-7-chloro-5'-[[(1R,2R)-2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-N-(2-methylpent-4-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,2R)-2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-N-(2-methylpent-4-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,2R)-2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-N-(2-methylpent-4-en-2-ylsulfonyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide is C=CCC(O)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)NS(=O)(=O)C(C)(C)CC=C)cc21.

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

The InChIKey is XBSKITHOZWSBOK-KLQAGZOSSA-N. The full InChI is InChI=1S/C34H43ClN2O5S/c1-5-8-30(38)27-13-10-25(27)20-37-21-34(17-7-9-23-18-26(35)12-14-28(23)34)22-42-31-15-11-24(19-29(31)37)32(39)36-43(40,41)33(3,4)16-6-2/h5-6,11-12,14-15,18-19,25,27,30,38H,1-2,7-10,13,16-17,20-22H2,3-4H3,(H,36,39)/t25-,27+,30?,34-/m0/s1.

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

(4S)-7-chloro-5'-[[(1R,2R)-2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-N-(2-methylpent-4-en-2-ylsulfonyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide has a molecular weight of 627.25 g/mol, XLogP of 6.19, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-7-chloro-5'-[[(1R,2R)-2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-N-(2-methylpent-4-en-2-ylsulfonyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide is sourced from PubChem (CID 146336935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).