methyl (2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(2-methyl-4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate

C30H42N2O6S — CID 154622570

IUPACmethyl (2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(2-methyl-4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1[C@H](C)C[C@H](N(Cc2ccc(OC)cc2)S(C)(=O)=O)[C@@H]1COC1CCC(c2ccccc2)CC1C
InChIInChI=1S/C30H42N2O6S/c1-21-17-25(24-9-7-6-8-10-24)13-16-29(21)38-20-28-27(18-22(2)32(28)30(33)37-4)31(39(5,34)35)19-23-11-14-26(36-3)15-12-23/h6-12,14-15,21-22,25,27-29H,13,16-20H2,1-5H3/t21?,22-,25?,27+,28+,29?/m1/s1
InChIKeyRSRWYFOJJRVGKO-QOUSXKLVSA-N
MW558.74 g/mol
LogP5.04
Rot. Bonds9

About methyl (2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(2-methyl-4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate

methyl (2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(2-methyl-4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 154622570) has the molecular formula C30H42N2O6S and a molecular weight of 558.74 g/mol. Its IUPAC name is methyl (2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(2-methyl-4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(2-methyl-4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
PubChem CID154622570
Molecular FormulaC30H42N2O6S
Molecular Weight558.74 g/mol
Exact Mass558.28
IUPAC Namemethyl (2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(2-methyl-4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1[C@H](C)C[C@H](N(Cc2ccc(OC)cc2)S(C)(=O)=O)[C@@H]1COC1CCC(c2ccccc2)CC1C
InChIInChI=1S/C30H42N2O6S/c1-21-17-25(24-9-7-6-8-10-24)13-16-29(21)38-20-28-27(18-22(2)32(28)30(33)37-4)31(39(5,34)35)19-23-11-14-26(36-3)15-12-23/h6-12,14-15,21-22,25,27-29H,13,16-20H2,1-5H3/t21?,22-,25?,27+,28+,29?/m1/s1
InChIKeyRSRWYFOJJRVGKO-QOUSXKLVSA-N
XLogP5.04
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.74
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(2-methyl-4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(2-methyl-4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of methyl (2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(2-methyl-4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate (CID 154622570) is methyl (2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(2-methyl-4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(2-methyl-4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(2-methyl-4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate is COC(=O)N1[C@H](C)C[C@H](N(Cc2ccc(OC)cc2)S(C)(=O)=O)[C@@H]1COC1CCC(c2ccccc2)CC1C.
What is the InChIKey of methyl (2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(2-methyl-4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is RSRWYFOJJRVGKO-QOUSXKLVSA-N. The full InChI is InChI=1S/C30H42N2O6S/c1-21-17-25(24-9-7-6-8-10-24)13-16-29(21)38-20-28-27(18-22(2)32(28)30(33)37-4)31(39(5,34)35)19-23-11-14-26(36-3)15-12-23/h6-12,14-15,21-22,25,27-29H,13,16-20H2,1-5H3/t21?,22-,25?,27+,28+,29?/m1/s1.
What are the key properties of methyl (2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(2-methyl-4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
methyl (2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(2-methyl-4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 558.74 g/mol, XLogP of 5.04, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(2-methyl-4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 154622570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).