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

C32H41N3O6 — CID 118088692

IUPACmethyl 2-[(4S,5R)-5-carbamoyl-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]benzoate
SMILESCOC(=O)c1ccccc1C1CN(C(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)[C@@H](C(N)=O)[C@@H]1c1ccccc1
InChIInChI=1S/C32H41N3O6/c1-32(2,3)41-31(39)34-18-20-14-16-22(17-15-20)29(37)35-19-25(23-12-8-9-13-24(23)30(38)40-4)26(27(35)28(33)36)21-10-6-5-7-11-21/h5-13,20,22,25-27H,14-19H2,1-4H3,(H2,33,36)(H,34,39)/t20?,22?,25?,26-,27-/m1/s1
InChIKeyXNYJWVYBPIRELR-LQTXJVORSA-N
MW563.70 g/mol
LogP4.37
Rot. Bonds7

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

methyl 2-[(4S,5R)-5-carbamoyl-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]benzoate (PubChem CID 118088692) has the molecular formula C32H41N3O6 and a molecular weight of 563.70 g/mol. Its IUPAC name is methyl 2-[(4S,5R)-5-carbamoyl-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4S,5R)-5-carbamoyl-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]benzoate
PubChem CID118088692
Molecular FormulaC32H41N3O6
Molecular Weight563.70 g/mol
Exact Mass563.30
IUPAC Namemethyl 2-[(4S,5R)-5-carbamoyl-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]benzoate
SMILESCOC(=O)c1ccccc1C1CN(C(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)[C@@H](C(N)=O)[C@@H]1c1ccccc1
InChIInChI=1S/C32H41N3O6/c1-32(2,3)41-31(39)34-18-20-14-16-22(17-15-20)29(37)35-19-25(23-12-8-9-13-24(23)30(38)40-4)26(27(35)28(33)36)21-10-6-5-7-11-21/h5-13,20,22,25-27H,14-19H2,1-4H3,(H2,33,36)(H,34,39)/t20?,22?,25?,26-,27-/m1/s1
InChIKeyXNYJWVYBPIRELR-LQTXJVORSA-N
XLogP4.37
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.70
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

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-[[4-(3-phenylpiperidine-1-carbonyl)cyclohexyl]methyl]carbamate
CID 164832714
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
3-[(4S,5S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-5-carbamoyl-4-phenylpyrrolidin-3-yl]-2-fluorobenzoic acid
CID 118089451
tert-butyl N-[[4-[(2R)-2-phenylmorpholine-4-carbonyl]cyclohexyl]methyl]carbamate
CID 42570281
tert-butyl N-[[4-(2-phenylmorpholine-4-carbonyl)cyclohexyl]methyl]carbamate
CID 42649996
methyl 2-[(4S,5R)-5-carbamoyl-4-phenylpyrrolidin-3-yl]benzoate
CID 118089264
benzyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
CID 150065118
tert-butyl N-[(4-phenylpyrrolidin-3-yl)methyl]carbamate
CID 53439169
2-[9H-fluoren-9-ylmethoxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]amino]propanoic acid
CID 165466336
5-[[(3S)-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 130409726
1-O-tert-butyl 2-O-methyl (2S,3R,4R)-3,4-diphenylpyrrolidine-1,2-dicarboxylate
CID 101207429

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4S,5R)-5-carbamoyl-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]benzoate?
The IUPAC name of methyl 2-[(4S,5R)-5-carbamoyl-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]benzoate (CID 118088692) is methyl 2-[(4S,5R)-5-carbamoyl-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]benzoate.
What is the SMILES notation for methyl 2-[(4S,5R)-5-carbamoyl-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]benzoate?
The canonical SMILES for methyl 2-[(4S,5R)-5-carbamoyl-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]benzoate is COC(=O)c1ccccc1C1CN(C(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)[C@@H](C(N)=O)[C@@H]1c1ccccc1.
What is the InChIKey of methyl 2-[(4S,5R)-5-carbamoyl-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]benzoate?
The InChIKey is XNYJWVYBPIRELR-LQTXJVORSA-N. The full InChI is InChI=1S/C32H41N3O6/c1-32(2,3)41-31(39)34-18-20-14-16-22(17-15-20)29(37)35-19-25(23-12-8-9-13-24(23)30(38)40-4)26(27(35)28(33)36)21-10-6-5-7-11-21/h5-13,20,22,25-27H,14-19H2,1-4H3,(H2,33,36)(H,34,39)/t20?,22?,25?,26-,27-/m1/s1.
What are the key properties of methyl 2-[(4S,5R)-5-carbamoyl-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]benzoate?
methyl 2-[(4S,5R)-5-carbamoyl-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]benzoate has a molecular weight of 563.70 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4S,5R)-5-carbamoyl-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]benzoate is sourced from PubChem (CID 118088692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).