(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-sulfinic acid

C33H43ClN2O6S — CID 161005133

About (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-sulfinic acid

(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-sulfinic acid (PubChem CID 161005133) has the molecular formula C33H43ClN2O6S and a molecular weight of 631.24 g/mol. Its IUPAC name is (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-sulfinic acid.

Molecular Properties

• Compound Name: (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-sulfinic acid
• PubChem CID: 161005133
• Molecular Formula: C33H43ClN2O6S
• Molecular Weight: 631.24 g/mol
• Exact Mass: 630.25
• IUPAC Name: (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-sulfinic acid
• 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
• InChI: InChI=1S/C33H43ClN2O6S/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)/t21-,22+,25-,26-,33-/m0/s1
• InChIKey: GULGHVPPIUUEOD-ITNGSWKKSA-N
• XLogP: 5.72
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.24
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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-sulfinic acid?

The IUPAC name of (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-sulfinic acid (CID 161005133) is (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-sulfinic acid.

What is the SMILES notation for (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-sulfinic acid?

The canonical SMILES for (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-sulfinic acid 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.

What is the InChIKey of (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-sulfinic acid?

The InChIKey is GULGHVPPIUUEOD-ITNGSWKKSA-N. The full InChI is InChI=1S/C33H43ClN2O6S/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)/t21-,22+,25-,26-,33-/m0/s1.

What are the key properties of (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-sulfinic acid?

(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-sulfinic acid has a molecular weight of 631.24 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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-sulfinic acid is sourced from PubChem (CID 161005133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).