tert-butyl (4S)-7-chloro-5'-[[(1S,2S)-2-[(E)-1-hydroxy-5-sulfamoylhex-2-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate

C35H47ClN2O6S — CID 166665120

IUPACtert-butyl (4S)-7-chloro-5'-[[(1S,2S)-2-[(E)-1-hydroxy-5-sulfamoylhex-2-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
SMILESCC(C/C=C/C(O)[C@@]1(C)CC[C@@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)OC(C)(C)C)cc21)S(N)(=O)=O
InChIInChI=1S/C35H47ClN2O6S/c1-23(45(37,41)42)8-6-10-31(39)34(5)17-15-26(34)20-38-21-35(16-7-9-24-18-27(36)12-13-28(24)35)22-43-30-14-11-25(19-29(30)38)32(40)44-33(2,3)4/h6,10-14,18-19,23,26,31,39H,7-9,15-17,20-22H2,1-5H3,(H2,37,41,42)/b10-6+/t23?,26-,31?,34+,35+/m1/s1
InChIKeyODZWKKHILMZKGK-SSORKCDASA-N
MW659.29 g/mol
LogP6.17
Rot. Bonds8

About tert-butyl (4S)-7-chloro-5'-[[(1S,2S)-2-[(E)-1-hydroxy-5-sulfamoylhex-2-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate

tert-butyl (4S)-7-chloro-5'-[[(1S,2S)-2-[(E)-1-hydroxy-5-sulfamoylhex-2-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (PubChem CID 166665120) has the molecular formula C35H47ClN2O6S and a molecular weight of 659.29 g/mol. Its IUPAC name is tert-butyl (4S)-7-chloro-5'-[[(1S,2S)-2-[(E)-1-hydroxy-5-sulfamoylhex-2-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-7-chloro-5'-[[(1S,2S)-2-[(E)-1-hydroxy-5-sulfamoylhex-2-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
PubChem CID166665120
Molecular FormulaC35H47ClN2O6S
Molecular Weight659.29 g/mol
Exact Mass658.28
IUPAC Nametert-butyl (4S)-7-chloro-5'-[[(1S,2S)-2-[(E)-1-hydroxy-5-sulfamoylhex-2-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
SMILESCC(C/C=C/C(O)[C@@]1(C)CC[C@@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)OC(C)(C)C)cc21)S(N)(=O)=O
InChIInChI=1S/C35H47ClN2O6S/c1-23(45(37,41)42)8-6-10-31(39)34(5)17-15-26(34)20-38-21-35(16-7-9-24-18-27(36)12-13-28(24)35)22-43-30-14-11-25(19-29(30)38)32(40)44-33(2,3)4/h6,10-14,18-19,23,26,31,39H,7-9,15-17,20-22H2,1-5H3,(H2,37,41,42)/b10-6+/t23?,26-,31?,34+,35+/m1/s1
InChIKeyODZWKKHILMZKGK-SSORKCDASA-N
XLogP6.17
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.29
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (4S)-7-chloro-5'-[[(1S,2S)-2-[(E)-1-hydroxy-5-sulfamoylhex-2-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate with MolForge

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Related Compounds

(4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-1-hydroxy-5-sulfamoylhex-2-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 166665312
tert-butyl 7-chloro-5'-[[(1S,2S)-2-[(1R)-1-hydroxyprop-2-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 166665190
tert-butyl (4S)-7-chloro-5'-[[(1S,2R)-2-[(1R)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 162245202
tert-butyl 7-chloro-5'-[[(1R,2R)-2-formyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 166665404
tert-butyl 7-chloro-5'-[[(1S,2S)-2-(hydroxymethyl)-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 166665830
tert-butyl 7-chloro-5'-[[(1R,2S)-2-(hydroxymethyl)-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 166666115
tert-butyl (4S)-7-chloro-5'-[[(1S,2R)-2-methoxycarbonyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 157274602
7-chloro-5'-[[(1S,2S)-2-(1-hydroxyprop-2-enyl)-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 166665197
tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 118916780
(4S)-7-chloro-5'-[[(1S,2R)-2-(1-hydroxybut-3-enyl)-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 166665480
tert-butyl (4S)-7-chloro-5'-[[(1R,2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 162159072
tert-butyl (4S)-5'-[[(1R,2R)-2-[(E,1S,6S)-6-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-1-hydroxyhept-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 162456132

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-7-chloro-5'-[[(1S,2S)-2-[(E)-1-hydroxy-5-sulfamoylhex-2-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?
The IUPAC name of tert-butyl (4S)-7-chloro-5'-[[(1S,2S)-2-[(E)-1-hydroxy-5-sulfamoylhex-2-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (CID 166665120) is tert-butyl (4S)-7-chloro-5'-[[(1S,2S)-2-[(E)-1-hydroxy-5-sulfamoylhex-2-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate.
What is the SMILES notation for tert-butyl (4S)-7-chloro-5'-[[(1S,2S)-2-[(E)-1-hydroxy-5-sulfamoylhex-2-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?
The canonical SMILES for tert-butyl (4S)-7-chloro-5'-[[(1S,2S)-2-[(E)-1-hydroxy-5-sulfamoylhex-2-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is CC(C/C=C/C(O)[C@@]1(C)CC[C@@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)OC(C)(C)C)cc21)S(N)(=O)=O.
What is the InChIKey of tert-butyl (4S)-7-chloro-5'-[[(1S,2S)-2-[(E)-1-hydroxy-5-sulfamoylhex-2-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?
The InChIKey is ODZWKKHILMZKGK-SSORKCDASA-N. The full InChI is InChI=1S/C35H47ClN2O6S/c1-23(45(37,41)42)8-6-10-31(39)34(5)17-15-26(34)20-38-21-35(16-7-9-24-18-27(36)12-13-28(24)35)22-43-30-14-11-25(19-29(30)38)32(40)44-33(2,3)4/h6,10-14,18-19,23,26,31,39H,7-9,15-17,20-22H2,1-5H3,(H2,37,41,42)/b10-6+/t23?,26-,31?,34+,35+/m1/s1.
What are the key properties of tert-butyl (4S)-7-chloro-5'-[[(1S,2S)-2-[(E)-1-hydroxy-5-sulfamoylhex-2-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?
tert-butyl (4S)-7-chloro-5'-[[(1S,2S)-2-[(E)-1-hydroxy-5-sulfamoylhex-2-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate has a molecular weight of 659.29 g/mol, XLogP of 6.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-7-chloro-5'-[[(1S,2S)-2-[(E)-1-hydroxy-5-sulfamoylhex-2-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is sourced from PubChem (CID 166665120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).