(4S)-5'-[[(1R,2R)-2-[(Z)-3-bromo-1-hydroxy-6-sulfamoylhex-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid

C30H36BrClN2O6S — CID 166665276

IUPAC(4S)-5'-[[(1R,2R)-2-[(Z)-3-bromo-1-hydroxy-6-sulfamoylhex-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
SMILESNS(=O)(=O)CCC/C(Br)=C/C(O)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)O)cc21
InChIInChI=1S/C30H36BrClN2O6S/c31-22(4-2-12-41(33,38)39)15-27(35)24-8-5-21(24)16-34-17-30(11-1-3-19-13-23(32)7-9-25(19)30)18-40-28-10-6-20(29(36)37)14-26(28)34/h6-7,9-10,13-15,21,24,27,35H,1-5,8,11-12,16-18H2,(H,36,37)(H2,33,38,39)/b22-15-/t21-,24+,27?,30-/m0/s1
InChIKeyYZZXEYDEFQBMDP-ATDOQBTESA-N
MW668.05 g/mol
LogP5.25
Rot. Bonds9

About (4S)-5'-[[(1R,2R)-2-[(Z)-3-bromo-1-hydroxy-6-sulfamoylhex-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid

(4S)-5'-[[(1R,2R)-2-[(Z)-3-bromo-1-hydroxy-6-sulfamoylhex-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid (PubChem CID 166665276) has the molecular formula C30H36BrClN2O6S and a molecular weight of 668.05 g/mol. Its IUPAC name is (4S)-5'-[[(1R,2R)-2-[(Z)-3-bromo-1-hydroxy-6-sulfamoylhex-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid.

Molecular Properties

Compound Name(4S)-5'-[[(1R,2R)-2-[(Z)-3-bromo-1-hydroxy-6-sulfamoylhex-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
PubChem CID166665276
Molecular FormulaC30H36BrClN2O6S
Molecular Weight668.05 g/mol
Exact Mass666.12
IUPAC Name(4S)-5'-[[(1R,2R)-2-[(Z)-3-bromo-1-hydroxy-6-sulfamoylhex-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
SMILESNS(=O)(=O)CCC/C(Br)=C/C(O)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)O)cc21
InChIInChI=1S/C30H36BrClN2O6S/c31-22(4-2-12-41(33,38)39)15-27(35)24-8-5-21(24)16-34-17-30(11-1-3-19-13-23(32)7-9-25(19)30)18-40-28-10-6-20(29(36)37)14-26(28)34/h6-7,9-10,13-15,21,24,27,35H,1-5,8,11-12,16-18H2,(H,36,37)(H2,33,38,39)/b22-15-/t21-,24+,27?,30-/m0/s1
InChIKeyYZZXEYDEFQBMDP-ATDOQBTESA-N
XLogP5.25
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.05
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (4S)-5'-[[(1R,2R)-2-[(Z)-3-bromo-1-hydroxy-6-sulfamoylhex-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5'-[[(1R,2R)-2-[(Z)-3-bromo-1-hydroxy-6-pyrimidin-2-ylsulfanylhex-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 166665663
7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 118916690
7-chloro-5'-[[2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 137398635
(4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-hydroxy-4-[(1R,2S)-2-sulfamoylcyclohexyl]but-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 159897266
(4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-1-hydroxy-4-[(1S,2R)-2-sulfamoylcyclopentyl]but-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 166665654
(4S)-7-chloro-5'-[[2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 166665669
(4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-1-hydroxy-4-[(2R)-1-sulfamoylpyrrolidin-2-yl]but-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 166665681
(4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S,5R,6R)-5-cyclopropyl-1-hydroxy-6-sulfamoylhept-2-enyl]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-[(E,1S,5R,6S)-5-cyclopropyl-1-hydroxy-6-sulfamoylhept-2-enyl]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-[(E,1S,5S,6R)-5-cyclopropyl-1-hydroxy-6-sulfamoylhept-2-enyl]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-[(E,1S,5S,6S)-5-cyclopropyl-1-hydroxy-6-sulfamoylhept-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 161044746
(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(3R)-hept-6-ene-3-sulfonamide
CID 157451724
(4S)-7-chloro-5'-[[(1R,2S)-2-(3-hydroxypent-4-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 166665345
(4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S,5S,6S,8R)-1-hydroxy-8-methoxy-5-methyl-6-sulfamoylnon-2-enyl]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-[(E,1S,5S,6R,8R)-1-hydroxy-8-methoxy-5-methyl-6-sulfamoylnon-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 159842794
(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-N-[(1R,2R)-2-prop-2-enylcyclopropyl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
CID 157262549

Frequently Asked Questions

What is the IUPAC name of (4S)-5'-[[(1R,2R)-2-[(Z)-3-bromo-1-hydroxy-6-sulfamoylhex-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid?
The IUPAC name of (4S)-5'-[[(1R,2R)-2-[(Z)-3-bromo-1-hydroxy-6-sulfamoylhex-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid (CID 166665276) is (4S)-5'-[[(1R,2R)-2-[(Z)-3-bromo-1-hydroxy-6-sulfamoylhex-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid.
What is the SMILES notation for (4S)-5'-[[(1R,2R)-2-[(Z)-3-bromo-1-hydroxy-6-sulfamoylhex-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid?
The canonical SMILES for (4S)-5'-[[(1R,2R)-2-[(Z)-3-bromo-1-hydroxy-6-sulfamoylhex-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid is NS(=O)(=O)CCC/C(Br)=C/C(O)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)O)cc21.
What is the InChIKey of (4S)-5'-[[(1R,2R)-2-[(Z)-3-bromo-1-hydroxy-6-sulfamoylhex-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid?
The InChIKey is YZZXEYDEFQBMDP-ATDOQBTESA-N. The full InChI is InChI=1S/C30H36BrClN2O6S/c31-22(4-2-12-41(33,38)39)15-27(35)24-8-5-21(24)16-34-17-30(11-1-3-19-13-23(32)7-9-25(19)30)18-40-28-10-6-20(29(36)37)14-26(28)34/h6-7,9-10,13-15,21,24,27,35H,1-5,8,11-12,16-18H2,(H,36,37)(H2,33,38,39)/b22-15-/t21-,24+,27?,30-/m0/s1.
What are the key properties of (4S)-5'-[[(1R,2R)-2-[(Z)-3-bromo-1-hydroxy-6-sulfamoylhex-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid?
(4S)-5'-[[(1R,2R)-2-[(Z)-3-bromo-1-hydroxy-6-sulfamoylhex-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid has a molecular weight of 668.05 g/mol, XLogP of 5.25, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5'-[[(1R,2R)-2-[(Z)-3-bromo-1-hydroxy-6-sulfamoylhex-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid is sourced from PubChem (CID 166665276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).