(2S,3R)-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]methylamino]-3-methyl-5-oxopentane-2-sulfinic acid

C32H41ClN2O6S — CID 162456279

About (2S,3R)-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]methylamino]-3-methyl-5-oxopentane-2-sulfinic acid

(2S,3R)-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]methylamino]-3-methyl-5-oxopentane-2-sulfinic acid (PubChem CID 162456279) has the molecular formula C32H41ClN2O6S and a molecular weight of 617.21 g/mol. Its IUPAC name is (2S,3R)-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]methylamino]-3-methyl-5-oxopentane-2-sulfinic acid.

Molecular Properties

• Compound Name: (2S,3R)-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]methylamino]-3-methyl-5-oxopentane-2-sulfinic acid
• PubChem CID: 162456279
• Molecular Formula: C32H41ClN2O6S
• Molecular Weight: 617.21 g/mol
• Exact Mass: 616.24
• IUPAC Name: (2S,3R)-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]methylamino]-3-methyl-5-oxopentane-2-sulfinic acid
• SMILES: COC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1CNC(=O)C[C@@H](C)[C@H](C)S(=O)O)C[C@@]1(CCCc3cc(Cl)ccc31)CO2
• InChI: InChI=1S/C32H41ClN2O6S/c1-20(21(2)42(38)39)13-30(36)34-16-24-6-7-25(24)17-35-18-32(12-4-5-22-14-26(33)9-10-27(22)32)19-41-29-11-8-23(15-28(29)35)31(37)40-3/h8-11,14-15,20-21,24-25H,4-7,12-13,16-19H2,1-3H3,(H,34,36)(H,38,39)/t20-,21+,24+,25+,32+/m1/s1
• InChIKey: IDYBMXQCOVADBS-BGOMJBFASA-N
• XLogP: 5.38
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.21
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
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 (2S,3R)-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]methylamino]-3-methyl-5-oxopentane-2-sulfinic acid?

The IUPAC name of (2S,3R)-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]methylamino]-3-methyl-5-oxopentane-2-sulfinic acid (CID 162456279) is (2S,3R)-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]methylamino]-3-methyl-5-oxopentane-2-sulfinic acid.

What is the SMILES notation for (2S,3R)-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]methylamino]-3-methyl-5-oxopentane-2-sulfinic acid?

The canonical SMILES for (2S,3R)-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]methylamino]-3-methyl-5-oxopentane-2-sulfinic acid is COC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1CNC(=O)C[C@@H](C)[C@H](C)S(=O)O)C[C@@]1(CCCc3cc(Cl)ccc31)CO2.

What is the InChIKey of (2S,3R)-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]methylamino]-3-methyl-5-oxopentane-2-sulfinic acid?

The InChIKey is IDYBMXQCOVADBS-BGOMJBFASA-N. The full InChI is InChI=1S/C32H41ClN2O6S/c1-20(21(2)42(38)39)13-30(36)34-16-24-6-7-25(24)17-35-18-32(12-4-5-22-14-26(33)9-10-27(22)32)19-41-29-11-8-23(15-28(29)35)31(37)40-3/h8-11,14-15,20-21,24-25H,4-7,12-13,16-19H2,1-3H3,(H,34,36)(H,38,39)/t20-,21+,24+,25+,32+/m1/s1.

What are the key properties of (2S,3R)-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]methylamino]-3-methyl-5-oxopentane-2-sulfinic acid?

(2S,3R)-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]methylamino]-3-methyl-5-oxopentane-2-sulfinic acid has a molecular weight of 617.21 g/mol, XLogP of 5.38, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-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]methylamino]-3-methyl-5-oxopentane-2-sulfinic acid is sourced from PubChem (CID 162456279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).