methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-[(2S)-1-pyrimidin-2-ylsulfonylpropan-2-yl]oxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate

C37H44ClN3O7S — CID 157318266

IUPACmethyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-[(2S)-1-pyrimidin-2-ylsulfonylpropan-2-yl]oxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@H]1C[C@@H](O[C@@H](C)CS(=O)(=O)c3ncccn3)CCO1)C[C@@]1(CCCc3cc(Cl)ccc31)CO2
InChIInChI=1S/C37H44ClN3O7S/c1-24(21-49(43,44)36-39-14-4-15-40-36)48-29-12-16-46-34(19-29)30-9-6-27(30)20-41-22-37(13-3-5-25-17-28(38)8-10-31(25)37)23-47-33-11-7-26(18-32(33)41)35(42)45-2/h4,7-8,10-11,14-15,17-18,24,27,29-30,34H,3,5-6,9,12-13,16,19-23H2,1-2H3/t24-,27-,29-,30+,34+,37-/m0/s1
InChIKeyIHZCXVLHNIUEOC-TXCMRHKOSA-N
MW710.29 g/mol
LogP5.84
Rot. Bonds9

About methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-[(2S)-1-pyrimidin-2-ylsulfonylpropan-2-yl]oxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate

methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-[(2S)-1-pyrimidin-2-ylsulfonylpropan-2-yl]oxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (PubChem CID 157318266) has the molecular formula C37H44ClN3O7S and a molecular weight of 710.29 g/mol. Its IUPAC name is methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-[(2S)-1-pyrimidin-2-ylsulfonylpropan-2-yl]oxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-[(2S)-1-pyrimidin-2-ylsulfonylpropan-2-yl]oxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
PubChem CID157318266
Molecular FormulaC37H44ClN3O7S
Molecular Weight710.29 g/mol
Exact Mass709.26
IUPAC Namemethyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-[(2S)-1-pyrimidin-2-ylsulfonylpropan-2-yl]oxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@H]1C[C@@H](O[C@@H](C)CS(=O)(=O)c3ncccn3)CCO1)C[C@@]1(CCCc3cc(Cl)ccc31)CO2
InChIInChI=1S/C37H44ClN3O7S/c1-24(21-49(43,44)36-39-14-4-15-40-36)48-29-12-16-46-34(19-29)30-9-6-27(30)20-41-22-37(13-3-5-25-17-28(38)8-10-31(25)37)23-47-33-11-7-26(18-32(33)41)35(42)45-2/h4,7-8,10-11,14-15,17-18,24,27,29-30,34H,3,5-6,9,12-13,16,19-23H2,1-2H3/t24-,27-,29-,30+,34+,37-/m0/s1
InChIKeyIHZCXVLHNIUEOC-TXCMRHKOSA-N
XLogP5.84
TPSA117.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.29
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-[(2S)-1-pyrimidin-2-ylsulfonylpropan-2-yl]oxyoxan-2-yl]cyclobutyl]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

7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-[(2R)-1-pyrimidin-2-ylsulfonylpropan-2-yl]oxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 166666096
methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-[(2R)-1-pyrimidin-2-ylsulfanylpropan-2-yl]oxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-[(2S)-1-pyrimidin-2-ylsulfanylpropan-2-yl]oxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2S,4S)-4-[(2R)-1-pyrimidin-2-ylsulfanylpropan-2-yl]oxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2S,4S)-4-[(2S)-1-pyrimidin-2-ylsulfanylpropan-2-yl]oxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 160990711
methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4R)-4-[(2R)-1-hydroxypropan-2-yl]oxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 159719351
7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-[(2S)-2-pyrimidin-2-ylsulfonylpropoxy]oxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 166665395
7-chloro-5'-[[(1R,2R)-2-[(2R,4R)-4-(2-pyrimidin-2-ylsulfonylpropoxy)oxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 166665251
methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[[methyl-[(3S,4S)-3-methyl-4-pyrimidin-2-ylsulfonylpentanoyl]amino]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 160603852
methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[methoxy-[(1S,3R)-3-pyrimidin-2-ylsulfonylcyclohexyl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 166665140
methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(S)-methoxy-[(1S,3S)-3-pyrimidin-2-ylsulfonylcyclohexyl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 162456456
methyl (4S)-7-chloro-5'-[[(2R,3S)-2-[(1S)-1-methoxyprop-2-enyl]oxolan-3-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 171770433
methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2S,6S)-4-hydroxy-6-methyloxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 162456775
methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(5S)-3-(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'-carboxylate
CID 166665847
methyl 7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(4R)-4-(pyrimidin-2-ylsulfonylmethyl)cyclohexen-1-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 166665558

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-[(2S)-1-pyrimidin-2-ylsulfonylpropan-2-yl]oxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?
The IUPAC name of methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-[(2S)-1-pyrimidin-2-ylsulfonylpropan-2-yl]oxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (CID 157318266) is methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-[(2S)-1-pyrimidin-2-ylsulfonylpropan-2-yl]oxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate.
What is the SMILES notation for methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-[(2S)-1-pyrimidin-2-ylsulfonylpropan-2-yl]oxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?
The canonical SMILES for methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-[(2S)-1-pyrimidin-2-ylsulfonylpropan-2-yl]oxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is COC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@H]1C[C@@H](O[C@@H](C)CS(=O)(=O)c3ncccn3)CCO1)C[C@@]1(CCCc3cc(Cl)ccc31)CO2.
What is the InChIKey of methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-[(2S)-1-pyrimidin-2-ylsulfonylpropan-2-yl]oxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?
The InChIKey is IHZCXVLHNIUEOC-TXCMRHKOSA-N. The full InChI is InChI=1S/C37H44ClN3O7S/c1-24(21-49(43,44)36-39-14-4-15-40-36)48-29-12-16-46-34(19-29)30-9-6-27(30)20-41-22-37(13-3-5-25-17-28(38)8-10-31(25)37)23-47-33-11-7-26(18-32(33)41)35(42)45-2/h4,7-8,10-11,14-15,17-18,24,27,29-30,34H,3,5-6,9,12-13,16,19-23H2,1-2H3/t24-,27-,29-,30+,34+,37-/m0/s1.
What are the key properties of methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-[(2S)-1-pyrimidin-2-ylsulfonylpropan-2-yl]oxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?
methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-[(2S)-1-pyrimidin-2-ylsulfonylpropan-2-yl]oxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate has a molecular weight of 710.29 g/mol, XLogP of 5.84, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-[(2S)-1-pyrimidin-2-ylsulfonylpropan-2-yl]oxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is sourced from PubChem (CID 157318266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).