sodium (2R,3S)-5-[[(1R,2R)-2-[[(4S)-7-chloro-7'-methoxycarbonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]methyl-methylamino]-3-methyl-5-oxopentane-2-sulfinate

C33H42ClN2NaO6S — CID 162456652

About sodium (2R,3S)-5-[[(1R,2R)-2-[[(4S)-7-chloro-7'-methoxycarbonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]methyl-methylamino]-3-methyl-5-oxopentane-2-sulfinate

sodium (2R,3S)-5-[[(1R,2R)-2-[[(4S)-7-chloro-7'-methoxycarbonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]methyl-methylamino]-3-methyl-5-oxopentane-2-sulfinate (PubChem CID 162456652) has the molecular formula C33H42ClN2NaO6S and a molecular weight of 653.22 g/mol. Its IUPAC name is sodium (2R,3S)-5-[[(1R,2R)-2-[[(4S)-7-chloro-7'-methoxycarbonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]methyl-methylamino]-3-methyl-5-oxopentane-2-sulfinate.

Molecular Properties

• Compound Name: sodium (2R,3S)-5-[[(1R,2R)-2-[[(4S)-7-chloro-7'-methoxycarbonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]methyl-methylamino]-3-methyl-5-oxopentane-2-sulfinate
• PubChem CID: 162456652
• Molecular Formula: C33H42ClN2NaO6S
• Molecular Weight: 653.22 g/mol
• Exact Mass: 652.23
• IUPAC Name: sodium (2R,3S)-5-[[(1R,2R)-2-[[(4S)-7-chloro-7'-methoxycarbonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]methyl-methylamino]-3-methyl-5-oxopentane-2-sulfinate
• SMILES: COC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1CN(C)C(=O)C[C@H](C)[C@@H](C)S(=O)[O-])C[C@@]1(CCCc3cc(Cl)ccc31)CO2.[Na+]
• InChI: InChI=1S/C33H43ClN2O6S.Na/c1-21(22(2)43(39)40)14-31(37)35(3)17-25-7-8-26(25)18-36-19-33(13-5-6-23-15-27(34)10-11-28(23)33)20-42-30-12-9-24(16-29(30)36)32(38)41-4;/h9-12,15-16,21-22,25-26H,5-8,13-14,17-20H2,1-4H3,(H,39,40);/q;+1/p-1/t21-,22+,25-,26-,33-;/m0./s1
• InChIKey: RKHGWHKDIVBDEE-ZSZFBHJBSA-M
• XLogP: 2.38
• TPSA: 99.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.22
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium (2R,3S)-5-[[(1R,2R)-2-[[(4S)-7-chloro-7'-methoxycarbonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]methyl-methylamino]-3-methyl-5-oxopentane-2-sulfinate?

The IUPAC name of sodium (2R,3S)-5-[[(1R,2R)-2-[[(4S)-7-chloro-7'-methoxycarbonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]methyl-methylamino]-3-methyl-5-oxopentane-2-sulfinate (CID 162456652) is sodium (2R,3S)-5-[[(1R,2R)-2-[[(4S)-7-chloro-7'-methoxycarbonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]methyl-methylamino]-3-methyl-5-oxopentane-2-sulfinate.

What is the SMILES notation for sodium (2R,3S)-5-[[(1R,2R)-2-[[(4S)-7-chloro-7'-methoxycarbonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]methyl-methylamino]-3-methyl-5-oxopentane-2-sulfinate?

The canonical SMILES for sodium (2R,3S)-5-[[(1R,2R)-2-[[(4S)-7-chloro-7'-methoxycarbonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]methyl-methylamino]-3-methyl-5-oxopentane-2-sulfinate is COC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1CN(C)C(=O)C[C@H](C)[C@@H](C)S(=O)[O-])C[C@@]1(CCCc3cc(Cl)ccc31)CO2.[Na+].

What is the InChIKey of sodium (2R,3S)-5-[[(1R,2R)-2-[[(4S)-7-chloro-7'-methoxycarbonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]methyl-methylamino]-3-methyl-5-oxopentane-2-sulfinate?

The InChIKey is RKHGWHKDIVBDEE-ZSZFBHJBSA-M. The full InChI is InChI=1S/C33H43ClN2O6S.Na/c1-21(22(2)43(39)40)14-31(37)35(3)17-25-7-8-26(25)18-36-19-33(13-5-6-23-15-27(34)10-11-28(23)33)20-42-30-12-9-24(16-29(30)36)32(38)41-4;/h9-12,15-16,21-22,25-26H,5-8,13-14,17-20H2,1-4H3,(H,39,40);/q;+1/p-1/t21-,22+,25-,26-,33-;/m0./s1.

What are the key properties of sodium (2R,3S)-5-[[(1R,2R)-2-[[(4S)-7-chloro-7'-methoxycarbonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]methyl-methylamino]-3-methyl-5-oxopentane-2-sulfinate?

sodium (2R,3S)-5-[[(1R,2R)-2-[[(4S)-7-chloro-7'-methoxycarbonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]methyl-methylamino]-3-methyl-5-oxopentane-2-sulfinate has a molecular weight of 653.22 g/mol, XLogP of 2.38, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2R,3S)-5-[[(1R,2R)-2-[[(4S)-7-chloro-7'-methoxycarbonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]methyl-methylamino]-3-methyl-5-oxopentane-2-sulfinate is sourced from PubChem (CID 162456652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).