prop-2-enyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-(3-prop-2-enylphenyl)cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate

C34H47N3O6S — CID 163370426

IUPACprop-2-enyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-(3-prop-2-enylphenyl)cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CC[C@H](N(Cc2ccc(OC)cc2)S(=O)(=O)N(C)C)[C@@H]1COC1CCC(c2cccc(CC=C)c2)CC1
InChIInChI=1S/C34H47N3O6S/c1-6-9-26-10-8-11-29(23-26)28-14-18-31(19-15-28)43-25-33-32(20-21-36(33)34(38)42-22-7-2)37(44(39,40)35(3)4)24-27-12-16-30(41-5)17-13-27/h6-8,10-13,16-17,23,28,31-33H,1-2,9,14-15,18-22,24-25H2,3-5H3/t28?,31?,32-,33-/m0/s1
InChIKeyHHUWEZMVMYNSHJ-QAKMRXHVSA-N
MW625.83 g/mol
LogP5.54
Rot. Bonds14

About prop-2-enyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-(3-prop-2-enylphenyl)cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate

prop-2-enyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-(3-prop-2-enylphenyl)cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 163370426) has the molecular formula C34H47N3O6S and a molecular weight of 625.83 g/mol. Its IUPAC name is prop-2-enyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-(3-prop-2-enylphenyl)cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-(3-prop-2-enylphenyl)cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate
PubChem CID163370426
Molecular FormulaC34H47N3O6S
Molecular Weight625.83 g/mol
Exact Mass625.32
IUPAC Nameprop-2-enyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-(3-prop-2-enylphenyl)cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CC[C@H](N(Cc2ccc(OC)cc2)S(=O)(=O)N(C)C)[C@@H]1COC1CCC(c2cccc(CC=C)c2)CC1
InChIInChI=1S/C34H47N3O6S/c1-6-9-26-10-8-11-29(23-26)28-14-18-31(19-15-28)43-25-33-32(20-21-36(33)34(38)42-22-7-2)37(44(39,40)35(3)4)24-27-12-16-30(41-5)17-13-27/h6-8,10-13,16-17,23,28,31-33H,1-2,9,14-15,18-22,24-25H2,3-5H3/t28?,31?,32-,33-/m0/s1
InChIKeyHHUWEZMVMYNSHJ-QAKMRXHVSA-N
XLogP5.54
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.83
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-[3-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate
CID 163370181
benzyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 163370205
tert-butyl 3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 167080964
(16S,17R)-16-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-14-methyl-19-oxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2,4,6(25)-trien-12-one
CID 167081003
(14R,16S,17R)-16-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-14-methyl-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-12-one
CID 170655661
(2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(4-phenylmethoxycyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 155045984
methyl (3S)-3-(dimethylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 164762601
(16S,17R)-16-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-14-methyl-19-oxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2,4,6(25)-trien-7-yn-12-one
CID 167081002
2-(3-cyclopropylphenyl)-N-(4-methoxyphenyl)acetamide
CID 166236800
(2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]-5-methylpyrrolidine-1-carboxylic acid
CID 155046050
1-[(2R,3S)-3-amino-2-[[4-[3-(fluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone
CID 166854083
tert-butyl (2S,3S)-3-hydroxy-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 142524688

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-(3-prop-2-enylphenyl)cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-(3-prop-2-enylphenyl)cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate (CID 163370426) is prop-2-enyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-(3-prop-2-enylphenyl)cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-(3-prop-2-enylphenyl)cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-(3-prop-2-enylphenyl)cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate is C=CCOC(=O)N1CC[C@H](N(Cc2ccc(OC)cc2)S(=O)(=O)N(C)C)[C@@H]1COC1CCC(c2cccc(CC=C)c2)CC1.
What is the InChIKey of prop-2-enyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-(3-prop-2-enylphenyl)cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is HHUWEZMVMYNSHJ-QAKMRXHVSA-N. The full InChI is InChI=1S/C34H47N3O6S/c1-6-9-26-10-8-11-29(23-26)28-14-18-31(19-15-28)43-25-33-32(20-21-36(33)34(38)42-22-7-2)37(44(39,40)35(3)4)24-27-12-16-30(41-5)17-13-27/h6-8,10-13,16-17,23,28,31-33H,1-2,9,14-15,18-22,24-25H2,3-5H3/t28?,31?,32-,33-/m0/s1.
What are the key properties of prop-2-enyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-(3-prop-2-enylphenyl)cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate?
prop-2-enyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-(3-prop-2-enylphenyl)cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 625.83 g/mol, XLogP of 5.54, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-(3-prop-2-enylphenyl)cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 163370426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).