(4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(3S)-3-[(2S)-2-sulfamoylpropyl]cyclobuten-1-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid

C33H41ClN2O6S — CID 162473358

About (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(3S)-3-[(2S)-2-sulfamoylpropyl]cyclobuten-1-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid

(4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(3S)-3-[(2S)-2-sulfamoylpropyl]cyclobuten-1-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid (PubChem CID 162473358) has the molecular formula C33H41ClN2O6S and a molecular weight of 629.22 g/mol. Its IUPAC name is (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(3S)-3-[(2S)-2-sulfamoylpropyl]cyclobuten-1-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid.

Molecular Properties

• Compound Name: (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(3S)-3-[(2S)-2-sulfamoylpropyl]cyclobuten-1-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
• PubChem CID: 162473358
• Molecular Formula: C33H41ClN2O6S
• Molecular Weight: 629.22 g/mol
• Exact Mass: 628.24
• IUPAC Name: (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(3S)-3-[(2S)-2-sulfamoylpropyl]cyclobuten-1-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
• SMILES: CO[C@@H](C1=C[C@H](C[C@H](C)S(N)(=O)=O)C1)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C33H41ClN2O6S/c1-20(43(35,39)40)12-21-13-25(14-21)31(41-2)27-8-5-24(27)17-36-18-33(11-3-4-22-15-26(34)7-9-28(22)33)19-42-30-10-6-23(32(37)38)16-29(30)36/h6-7,9-10,13,15-16,20-21,24,27,31H,3-5,8,11-12,14,17-19H2,1-2H3,(H,37,38)(H2,35,39,40)/t20-,21-,24-,27+,31-,33-/m0/s1
• InChIKey: QDTJXUMDKPKHGP-KROURGOGSA-N
• XLogP: 5.57
• TPSA: 119.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.22
LogP ≤ 5	5.57
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-[(R)-methoxy-[(3S)-3-[(2S)-2-sulfamoylpropyl]cyclobuten-1-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid?

The IUPAC name of (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(3S)-3-[(2S)-2-sulfamoylpropyl]cyclobuten-1-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid (CID 162473358) is (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(3S)-3-[(2S)-2-sulfamoylpropyl]cyclobuten-1-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid.

What is the SMILES notation for (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(3S)-3-[(2S)-2-sulfamoylpropyl]cyclobuten-1-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid?

The canonical SMILES for (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(3S)-3-[(2S)-2-sulfamoylpropyl]cyclobuten-1-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid is CO[C@@H](C1=C[C@H](C[C@H](C)S(N)(=O)=O)C1)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)O)cc21.

What is the InChIKey of (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(3S)-3-[(2S)-2-sulfamoylpropyl]cyclobuten-1-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid?

The InChIKey is QDTJXUMDKPKHGP-KROURGOGSA-N. The full InChI is InChI=1S/C33H41ClN2O6S/c1-20(43(35,39)40)12-21-13-25(14-21)31(41-2)27-8-5-24(27)17-36-18-33(11-3-4-22-15-26(34)7-9-28(22)33)19-42-30-10-6-23(32(37)38)16-29(30)36/h6-7,9-10,13,15-16,20-21,24,27,31H,3-5,8,11-12,14,17-19H2,1-2H3,(H,37,38)(H2,35,39,40)/t20-,21-,24-,27+,31-,33-/m0/s1.

What are the key properties of (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(3S)-3-[(2S)-2-sulfamoylpropyl]cyclobuten-1-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid?

(4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(3S)-3-[(2S)-2-sulfamoylpropyl]cyclobuten-1-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid has a molecular weight of 629.22 g/mol, XLogP of 5.57, 9 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-[(R)-methoxy-[(3S)-3-[(2S)-2-sulfamoylpropyl]cyclobuten-1-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid is sourced from PubChem (CID 162473358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).