3-[(4S,5S)-5-carbamoyl-5-methyl-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-2-chlorobenzoic acid

C32H40ClN3O6 — CID 118088993

IUPAC3-[(4S,5S)-5-carbamoyl-5-methyl-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-2-chlorobenzoic acid
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)N2CC(c3cccc(C(=O)O)c3Cl)[C@@H](c3ccccc3)[C@@]2(C)C(N)=O)CC1
InChIInChI=1S/C32H40ClN3O6/c1-31(2,3)42-30(41)35-17-19-13-15-21(16-14-19)27(37)36-18-24(22-11-8-12-23(26(22)33)28(38)39)25(32(36,4)29(34)40)20-9-6-5-7-10-20/h5-12,19,21,24-25H,13-18H2,1-4H3,(H2,34,40)(H,35,41)(H,38,39)/t19?,21?,24?,25-,32+/m1/s1
InChIKeyGYPCEPIAVNAFMH-FEQYYMGASA-N
MW598.14 g/mol
LogP5.32
Rot. Bonds7

About 3-[(4S,5S)-5-carbamoyl-5-methyl-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-2-chlorobenzoic acid

3-[(4S,5S)-5-carbamoyl-5-methyl-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-2-chlorobenzoic acid (PubChem CID 118088993) has the molecular formula C32H40ClN3O6 and a molecular weight of 598.14 g/mol. Its IUPAC name is 3-[(4S,5S)-5-carbamoyl-5-methyl-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name3-[(4S,5S)-5-carbamoyl-5-methyl-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-2-chlorobenzoic acid
PubChem CID118088993
Molecular FormulaC32H40ClN3O6
Molecular Weight598.14 g/mol
Exact Mass597.26
IUPAC Name3-[(4S,5S)-5-carbamoyl-5-methyl-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-2-chlorobenzoic acid
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)N2CC(c3cccc(C(=O)O)c3Cl)[C@@H](c3ccccc3)[C@@]2(C)C(N)=O)CC1
InChIInChI=1S/C32H40ClN3O6/c1-31(2,3)42-30(41)35-17-19-13-15-21(16-14-19)27(37)36-18-24(22-11-8-12-23(26(22)33)28(38)39)25(32(36,4)29(34)40)20-9-6-5-7-10-20/h5-12,19,21,24-25H,13-18H2,1-4H3,(H2,34,40)(H,35,41)(H,38,39)/t19?,21?,24?,25-,32+/m1/s1
InChIKeyGYPCEPIAVNAFMH-FEQYYMGASA-N
XLogP5.32
TPSA139.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.14
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(4S,5S)-5-carbamoyl-5-methyl-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-2-chlorobenzoic acid with MolForge

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Related Compounds

methyl 2-[(4S,5R)-5-carbamoyl-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]benzoate
CID 118088692
3-[(4S,5R)-5-carbamoyl-5-(2,2-dimethylpropanoyloxymethyl)-1-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-2-fluorobenzoic acid
CID 118088825
tert-butyl N-[[4-(3-phenylpiperidine-1-carbonyl)cyclohexyl]methyl]carbamate
CID 164832714
tert-butyl N-[[4-(2-phenylmorpholine-4-carbonyl)cyclohexyl]methyl]carbamate
CID 42649996
tert-butyl N-[[4-[(2R)-2-phenylmorpholine-4-carbonyl]cyclohexyl]methyl]carbamate
CID 42570281
benzyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
CID 150065118
tert-butyl N-[(1-benzylazepan-3-yl)methyl]carbamate
CID 130577903
tert-butyl N-[[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]carbamate
CID 22115371
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
methyl 2,5-difluoro-4-[[(2S,3R)-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoate
CID 118100799
tert-butyl N-[[1-(9H-fluoren-9-yl)piperidin-3-yl]methyl]carbamate
CID 60588108
tert-butyl N-[[1-(1-benzhydrylazetidin-3-yl)piperidin-4-yl]methyl]carbamate
CID 91581752

Frequently Asked Questions

What is the IUPAC name of 3-[(4S,5S)-5-carbamoyl-5-methyl-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-2-chlorobenzoic acid?
The IUPAC name of 3-[(4S,5S)-5-carbamoyl-5-methyl-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-2-chlorobenzoic acid (CID 118088993) is 3-[(4S,5S)-5-carbamoyl-5-methyl-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-2-chlorobenzoic acid.
What is the SMILES notation for 3-[(4S,5S)-5-carbamoyl-5-methyl-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-2-chlorobenzoic acid?
The canonical SMILES for 3-[(4S,5S)-5-carbamoyl-5-methyl-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-2-chlorobenzoic acid is CC(C)(C)OC(=O)NCC1CCC(C(=O)N2CC(c3cccc(C(=O)O)c3Cl)[C@@H](c3ccccc3)[C@@]2(C)C(N)=O)CC1.
What is the InChIKey of 3-[(4S,5S)-5-carbamoyl-5-methyl-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-2-chlorobenzoic acid?
The InChIKey is GYPCEPIAVNAFMH-FEQYYMGASA-N. The full InChI is InChI=1S/C32H40ClN3O6/c1-31(2,3)42-30(41)35-17-19-13-15-21(16-14-19)27(37)36-18-24(22-11-8-12-23(26(22)33)28(38)39)25(32(36,4)29(34)40)20-9-6-5-7-10-20/h5-12,19,21,24-25H,13-18H2,1-4H3,(H2,34,40)(H,35,41)(H,38,39)/t19?,21?,24?,25-,32+/m1/s1.
What are the key properties of 3-[(4S,5S)-5-carbamoyl-5-methyl-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-2-chlorobenzoic acid?
3-[(4S,5S)-5-carbamoyl-5-methyl-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-2-chlorobenzoic acid has a molecular weight of 598.14 g/mol, XLogP of 5.32, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S,5S)-5-carbamoyl-5-methyl-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-2-chlorobenzoic acid is sourced from PubChem (CID 118088993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).