[(1R)-1-(2-methylphenyl)ethyl] N-[3-methyl-5-[2-[4-[1-[methyl(methylsulfonyl)carbamoyl]cyclopropyl]phenyl]-2-azaspiro[3.3]heptan-6-yl]-1,2-oxazol-4-yl]carbamate

C32H38N4O6S — CID 172622790

IUPAC[(1R)-1-(2-methylphenyl)ethyl] N-[3-methyl-5-[2-[4-[1-[methyl(methylsulfonyl)carbamoyl]cyclopropyl]phenyl]-2-azaspiro[3.3]heptan-6-yl]-1,2-oxazol-4-yl]carbamate
SMILESCc1ccccc1[C@@H](C)OC(=O)Nc1c(C)noc1C1CC2(C1)CN(c1ccc(C3(C(=O)N(C)S(C)(=O)=O)CC3)cc1)C2
InChIInChI=1S/C32H38N4O6S/c1-20-8-6-7-9-26(20)22(3)41-30(38)33-27-21(2)34-42-28(27)23-16-31(17-23)18-36(19-31)25-12-10-24(11-13-25)32(14-15-32)29(37)35(4)43(5,39)40/h6-13,22-23H,14-19H2,1-5H3,(H,33,38)/t22-/m1/s1
InChIKeyRBVSZWVGHRRDMR-JOCHJYFZSA-N
MW606.75 g/mol
LogP5.43
Rot. Bonds8

About [(1R)-1-(2-methylphenyl)ethyl] N-[3-methyl-5-[2-[4-[1-[methyl(methylsulfonyl)carbamoyl]cyclopropyl]phenyl]-2-azaspiro[3.3]heptan-6-yl]-1,2-oxazol-4-yl]carbamate

[(1R)-1-(2-methylphenyl)ethyl] N-[3-methyl-5-[2-[4-[1-[methyl(methylsulfonyl)carbamoyl]cyclopropyl]phenyl]-2-azaspiro[3.3]heptan-6-yl]-1,2-oxazol-4-yl]carbamate (PubChem CID 172622790) has the molecular formula C32H38N4O6S and a molecular weight of 606.75 g/mol. Its IUPAC name is [(1R)-1-(2-methylphenyl)ethyl] N-[3-methyl-5-[2-[4-[1-[methyl(methylsulfonyl)carbamoyl]cyclopropyl]phenyl]-2-azaspiro[3.3]heptan-6-yl]-1,2-oxazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2-methylphenyl)ethyl] N-[3-methyl-5-[2-[4-[1-[methyl(methylsulfonyl)carbamoyl]cyclopropyl]phenyl]-2-azaspiro[3.3]heptan-6-yl]-1,2-oxazol-4-yl]carbamate
PubChem CID172622790
Molecular FormulaC32H38N4O6S
Molecular Weight606.75 g/mol
Exact Mass606.25
IUPAC Name[(1R)-1-(2-methylphenyl)ethyl] N-[3-methyl-5-[2-[4-[1-[methyl(methylsulfonyl)carbamoyl]cyclopropyl]phenyl]-2-azaspiro[3.3]heptan-6-yl]-1,2-oxazol-4-yl]carbamate
SMILESCc1ccccc1[C@@H](C)OC(=O)Nc1c(C)noc1C1CC2(C1)CN(c1ccc(C3(C(=O)N(C)S(C)(=O)=O)CC3)cc1)C2
InChIInChI=1S/C32H38N4O6S/c1-20-8-6-7-9-26(20)22(3)41-30(38)33-27-21(2)34-42-28(27)23-16-31(17-23)18-36(19-31)25-12-10-24(11-13-25)32(14-15-32)29(37)35(4)43(5,39)40/h6-13,22-23H,14-19H2,1-5H3,(H,33,38)/t22-/m1/s1
InChIKeyRBVSZWVGHRRDMR-JOCHJYFZSA-N
XLogP5.43
TPSA122.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.75
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(1R)-1-(2-methylphenyl)ethyl] N-[3-methyl-5-[2-[4-[1-[methyl(methylsulfonyl)carbamoyl]cyclopropyl]phenyl]-2-azaspiro[3.3]heptan-6-yl]-1,2-oxazol-4-yl]carbamate with MolForge

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Related Compounds

1-[4-[6-[3-methyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 172622759
1-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 172622712
methyl 1-[[1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]piperidin-1-yl]phenyl]cyclopropyl]carbamoylsulfonylmethyl]cyclopropane-1-carboxylate
CID 178075867
1-[4-[4-[4-[1-(2-bromophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 118051716
methyl 3-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-1-methylsulfonylazetidine-3-carboxylate
CID 71267142
carbon dioxide;1-(2-chlorophenyl)ethyl N-[5-[4-(4-cyclopropylphenyl)cyclohexyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 160531450
[(1R)-1-phenylethyl] N-[5-[4-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-1-yl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 172622690
[(1R)-1-phenylethyl] N-[3-methyl-5-[1-(2'-methylsulfonyl-3'-oxospiro[cyclopropane-1,4'-isoquinolin-2-ium]-7'-yl)piperidin-4-yl]-1,2-oxazol-4-yl]carbamate
CID 172622701
1-[2-[2-[3-methyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
CID 89448402
4-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxane-4-carboxylic acid
CID 71266655
1-[4-[4-[5-methyl-4-(1-phenylethoxycarbonylamino)-1H-pyrazol-3-yl]piperidin-1-yl]phenyl]cyclopropane-1-carboxylic acid
CID 71265607
methyl 1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylate
CID 71266249

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-methylphenyl)ethyl] N-[3-methyl-5-[2-[4-[1-[methyl(methylsulfonyl)carbamoyl]cyclopropyl]phenyl]-2-azaspiro[3.3]heptan-6-yl]-1,2-oxazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2-methylphenyl)ethyl] N-[3-methyl-5-[2-[4-[1-[methyl(methylsulfonyl)carbamoyl]cyclopropyl]phenyl]-2-azaspiro[3.3]heptan-6-yl]-1,2-oxazol-4-yl]carbamate (CID 172622790) is [(1R)-1-(2-methylphenyl)ethyl] N-[3-methyl-5-[2-[4-[1-[methyl(methylsulfonyl)carbamoyl]cyclopropyl]phenyl]-2-azaspiro[3.3]heptan-6-yl]-1,2-oxazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2-methylphenyl)ethyl] N-[3-methyl-5-[2-[4-[1-[methyl(methylsulfonyl)carbamoyl]cyclopropyl]phenyl]-2-azaspiro[3.3]heptan-6-yl]-1,2-oxazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2-methylphenyl)ethyl] N-[3-methyl-5-[2-[4-[1-[methyl(methylsulfonyl)carbamoyl]cyclopropyl]phenyl]-2-azaspiro[3.3]heptan-6-yl]-1,2-oxazol-4-yl]carbamate is Cc1ccccc1[C@@H](C)OC(=O)Nc1c(C)noc1C1CC2(C1)CN(c1ccc(C3(C(=O)N(C)S(C)(=O)=O)CC3)cc1)C2.
What is the InChIKey of [(1R)-1-(2-methylphenyl)ethyl] N-[3-methyl-5-[2-[4-[1-[methyl(methylsulfonyl)carbamoyl]cyclopropyl]phenyl]-2-azaspiro[3.3]heptan-6-yl]-1,2-oxazol-4-yl]carbamate?
The InChIKey is RBVSZWVGHRRDMR-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H38N4O6S/c1-20-8-6-7-9-26(20)22(3)41-30(38)33-27-21(2)34-42-28(27)23-16-31(17-23)18-36(19-31)25-12-10-24(11-13-25)32(14-15-32)29(37)35(4)43(5,39)40/h6-13,22-23H,14-19H2,1-5H3,(H,33,38)/t22-/m1/s1.
What are the key properties of [(1R)-1-(2-methylphenyl)ethyl] N-[3-methyl-5-[2-[4-[1-[methyl(methylsulfonyl)carbamoyl]cyclopropyl]phenyl]-2-azaspiro[3.3]heptan-6-yl]-1,2-oxazol-4-yl]carbamate?
[(1R)-1-(2-methylphenyl)ethyl] N-[3-methyl-5-[2-[4-[1-[methyl(methylsulfonyl)carbamoyl]cyclopropyl]phenyl]-2-azaspiro[3.3]heptan-6-yl]-1,2-oxazol-4-yl]carbamate has a molecular weight of 606.75 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-methylphenyl)ethyl] N-[3-methyl-5-[2-[4-[1-[methyl(methylsulfonyl)carbamoyl]cyclopropyl]phenyl]-2-azaspiro[3.3]heptan-6-yl]-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 172622790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).