methyl (2R,3S,5R)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-5-methyl-2-[(4-phenylmethoxycyclohexyl)oxymethyl]pyrrolidine-1-carboxylate

C31H45N3O7S — CID 154622574

IUPACmethyl (2R,3S,5R)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-5-methyl-2-[(4-phenylmethoxycyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1[C@H](C)C[C@H](N(Cc2ccc(OC)cc2)S(=O)(=O)N(C)C)[C@@H]1COC1CCC(OCc2ccccc2)CC1
InChIInChI=1S/C31H45N3O7S/c1-23-19-29(33(42(36,37)32(2)3)20-24-11-13-26(38-4)14-12-24)30(34(23)31(35)39-5)22-41-28-17-15-27(16-18-28)40-21-25-9-7-6-8-10-25/h6-14,23,27-30H,15-22H2,1-5H3/t23-,27?,28?,29+,30+/m1/s1
InChIKeyKUZYNVMFJNXXJM-HVBDULTNSA-N
MW603.78 g/mol
LogP4.45
Rot. Bonds12

About methyl (2R,3S,5R)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-5-methyl-2-[(4-phenylmethoxycyclohexyl)oxymethyl]pyrrolidine-1-carboxylate

methyl (2R,3S,5R)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-5-methyl-2-[(4-phenylmethoxycyclohexyl)oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 154622574) has the molecular formula C31H45N3O7S and a molecular weight of 603.78 g/mol. Its IUPAC name is methyl (2R,3S,5R)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-5-methyl-2-[(4-phenylmethoxycyclohexyl)oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,5R)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-5-methyl-2-[(4-phenylmethoxycyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
PubChem CID154622574
Molecular FormulaC31H45N3O7S
Molecular Weight603.78 g/mol
Exact Mass603.30
IUPAC Namemethyl (2R,3S,5R)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-5-methyl-2-[(4-phenylmethoxycyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1[C@H](C)C[C@H](N(Cc2ccc(OC)cc2)S(=O)(=O)N(C)C)[C@@H]1COC1CCC(OCc2ccccc2)CC1
InChIInChI=1S/C31H45N3O7S/c1-23-19-29(33(42(36,37)32(2)3)20-24-11-13-26(38-4)14-12-24)30(34(23)31(35)39-5)22-41-28-17-15-27(16-18-28)40-21-25-9-7-6-8-10-25/h6-14,23,27-30H,15-22H2,1-5H3/t23-,27?,28?,29+,30+/m1/s1
InChIKeyKUZYNVMFJNXXJM-HVBDULTNSA-N
XLogP4.45
TPSA97.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.78
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,5R)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-5-methyl-2-[(4-phenylmethoxycyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of methyl (2R,3S,5R)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-5-methyl-2-[(4-phenylmethoxycyclohexyl)oxymethyl]pyrrolidine-1-carboxylate (CID 154622574) is methyl (2R,3S,5R)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-5-methyl-2-[(4-phenylmethoxycyclohexyl)oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2R,3S,5R)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-5-methyl-2-[(4-phenylmethoxycyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2R,3S,5R)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-5-methyl-2-[(4-phenylmethoxycyclohexyl)oxymethyl]pyrrolidine-1-carboxylate is COC(=O)N1[C@H](C)C[C@H](N(Cc2ccc(OC)cc2)S(=O)(=O)N(C)C)[C@@H]1COC1CCC(OCc2ccccc2)CC1.
What is the InChIKey of methyl (2R,3S,5R)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-5-methyl-2-[(4-phenylmethoxycyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is KUZYNVMFJNXXJM-HVBDULTNSA-N. The full InChI is InChI=1S/C31H45N3O7S/c1-23-19-29(33(42(36,37)32(2)3)20-24-11-13-26(38-4)14-12-24)30(34(23)31(35)39-5)22-41-28-17-15-27(16-18-28)40-21-25-9-7-6-8-10-25/h6-14,23,27-30H,15-22H2,1-5H3/t23-,27?,28?,29+,30+/m1/s1.
What are the key properties of methyl (2R,3S,5R)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-5-methyl-2-[(4-phenylmethoxycyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
methyl (2R,3S,5R)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-5-methyl-2-[(4-phenylmethoxycyclohexyl)oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 603.78 g/mol, XLogP of 4.45, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,5R)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-5-methyl-2-[(4-phenylmethoxycyclohexyl)oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 154622574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).