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

C31H38ClN3O6S — CID 157149682

About (4S)-7-chloro-5'-[[(1R,2R)-2-[(5S)-3-[(3R)-3-sulfamoylbutyl]-4,5-dihydro-1,2-oxazol-5-yl]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-[(5S)-3-[(3R)-3-sulfamoylbutyl]-4,5-dihydro-1,2-oxazol-5-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid (PubChem CID 157149682) has the molecular formula C31H38ClN3O6S and a molecular weight of 616.18 g/mol. Its IUPAC name is (4S)-7-chloro-5'-[[(1R,2R)-2-[(5S)-3-[(3R)-3-sulfamoylbutyl]-4,5-dihydro-1,2-oxazol-5-yl]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-[(5S)-3-[(3R)-3-sulfamoylbutyl]-4,5-dihydro-1,2-oxazol-5-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
• PubChem CID: 157149682
• Molecular Formula: C31H38ClN3O6S
• Molecular Weight: 616.18 g/mol
• Exact Mass: 615.22
• IUPAC Name: (4S)-7-chloro-5'-[[(1R,2R)-2-[(5S)-3-[(3R)-3-sulfamoylbutyl]-4,5-dihydro-1,2-oxazol-5-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
• SMILES: C[C@H](CCC1=NO[C@H]([C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(C(=O)O)cc32)C1)S(N)(=O)=O
• InChI: InChI=1S/C31H38ClN3O6S/c1-19(42(33,38)39)4-8-24-15-29(41-34-24)25-9-5-22(25)16-35-17-31(12-2-3-20-13-23(32)7-10-26(20)31)18-40-28-11-6-21(30(36)37)14-27(28)35/h6-7,10-11,13-14,19,22,25,29H,2-5,8-9,12,15-18H2,1H3,(H,36,37)(H2,33,38,39)/t19-,22+,25-,29+,31+/m1/s1
• InChIKey: BMDYVYJYVBQIBE-CMXGQOEQSA-N
• XLogP: 5.14
• TPSA: 131.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.18
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S)-7-chloro-5'-[[(1R,2R)-2-[(5S)-3-[(3R)-3-sulfamoylbutyl]-4,5-dihydro-1,2-oxazol-5-yl]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-[(5S)-3-[(3R)-3-sulfamoylbutyl]-4,5-dihydro-1,2-oxazol-5-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid (CID 157149682) is (4S)-7-chloro-5'-[[(1R,2R)-2-[(5S)-3-[(3R)-3-sulfamoylbutyl]-4,5-dihydro-1,2-oxazol-5-yl]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-[(5S)-3-[(3R)-3-sulfamoylbutyl]-4,5-dihydro-1,2-oxazol-5-yl]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-[(5S)-3-[(3R)-3-sulfamoylbutyl]-4,5-dihydro-1,2-oxazol-5-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid is C[C@H](CCC1=NO[C@H]([C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(C(=O)O)cc32)C1)S(N)(=O)=O.

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

The InChIKey is BMDYVYJYVBQIBE-CMXGQOEQSA-N. The full InChI is InChI=1S/C31H38ClN3O6S/c1-19(42(33,38)39)4-8-24-15-29(41-34-24)25-9-5-22(25)16-35-17-31(12-2-3-20-13-23(32)7-10-26(20)31)18-40-28-11-6-21(30(36)37)14-27(28)35/h6-7,10-11,13-14,19,22,25,29H,2-5,8-9,12,15-18H2,1H3,(H,36,37)(H2,33,38,39)/t19-,22+,25-,29+,31+/m1/s1.

What are the key properties of (4S)-7-chloro-5'-[[(1R,2R)-2-[(5S)-3-[(3R)-3-sulfamoylbutyl]-4,5-dihydro-1,2-oxazol-5-yl]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-[(5S)-3-[(3R)-3-sulfamoylbutyl]-4,5-dihydro-1,2-oxazol-5-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid has a molecular weight of 616.18 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-7-chloro-5'-[[(1R,2R)-2-[(5S)-3-[(3R)-3-sulfamoylbutyl]-4,5-dihydro-1,2-oxazol-5-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid is sourced from PubChem (CID 157149682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).