(3R,4R)-4-[acetyl(methyl)amino]-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-(naphthalen-2-ylmethyl)pyrrolidine-3-carboxamide

C38H40N4O6S — CID 59665827

IUPAC(3R,4R)-4-[acetyl(methyl)amino]-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-(naphthalen-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(Cc2ccc3ccccc3c2)C[C@@H]1N(C)C(C)=O)C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C38H40N4O6S/c1-4-31-21-38(31,37(45)40-49(46,47)33-16-10-15-32(20-33)48-25-27-11-6-5-7-12-27)39-36(44)34-23-42(24-35(34)41(3)26(2)43)22-28-17-18-29-13-8-9-14-30(29)19-28/h4-20,31,34-35H,1,21-25H2,2-3H3,(H,39,44)(H,40,45)/t31-,34-,35+,38-/m1/s1
InChIKeyBLFWKTYSOWQNBV-QJADEEQJSA-N
MW680.83 g/mol
LogP4.26
Rot. Bonds12

About (3R,4R)-4-[acetyl(methyl)amino]-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-(naphthalen-2-ylmethyl)pyrrolidine-3-carboxamide

(3R,4R)-4-[acetyl(methyl)amino]-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-(naphthalen-2-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 59665827) has the molecular formula C38H40N4O6S and a molecular weight of 680.83 g/mol. Its IUPAC name is (3R,4R)-4-[acetyl(methyl)amino]-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-(naphthalen-2-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-4-[acetyl(methyl)amino]-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-(naphthalen-2-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID59665827
Molecular FormulaC38H40N4O6S
Molecular Weight680.83 g/mol
Exact Mass680.27
IUPAC Name(3R,4R)-4-[acetyl(methyl)amino]-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-(naphthalen-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(Cc2ccc3ccccc3c2)C[C@@H]1N(C)C(C)=O)C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C38H40N4O6S/c1-4-31-21-38(31,37(45)40-49(46,47)33-16-10-15-32(20-33)48-25-27-11-6-5-7-12-27)39-36(44)34-23-42(24-35(34)41(3)26(2)43)22-28-17-18-29-13-8-9-14-30(29)19-28/h4-20,31,34-35H,1,21-25H2,2-3H3,(H,39,44)(H,40,45)/t31-,34-,35+,38-/m1/s1
InChIKeyBLFWKTYSOWQNBV-QJADEEQJSA-N
XLogP4.26
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.83
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 59665697
tert-butyl N-[(1R)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamate
CID 163559690
tert-butyl (3S,4R)-3-(4-chlorophenyl)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 59665622
cis-(1R,2S)-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonyl-1-propan-2-ylcyclopropane-1-carboxamide
CID 59009647
tert-butyl N-[(2S)-1-[(3R)-4-[(4-chlorophenyl)methyl]-3-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59665629
(3S,4R)-1-benzyl-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]-4-phenylpyrrolidine-3-carboxamide
CID 24880738
cyclopentyl N-[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59551135
ethyl 3-[[3-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]phenyl]methoxy]benzoate
CID 59665702
tert-butyl (3R,4R)-3-[[(1R,2S)-2-ethenyl-1-(1H-indol-7-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(2-naphthalen-2-ylethyl)pyrrolidine-1-carboxylate;(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-naphthalen-2-ylethyl)pyrrolidine-3-carboxylic acid
CID 158288926
(1R,2S,4R)-2-[acetyl(methyl)amino]-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentane-1-carboxamide
CID 59665878
methyl (3R,4R)-1-benzyl-4-(3-phenylmethoxyphenyl)pyrrolidine-3-carboxylate
CID 58977900
2-[methyl-[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 122042919

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[acetyl(methyl)amino]-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-(naphthalen-2-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-4-[acetyl(methyl)amino]-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-(naphthalen-2-ylmethyl)pyrrolidine-3-carboxamide (CID 59665827) is (3R,4R)-4-[acetyl(methyl)amino]-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-(naphthalen-2-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-4-[acetyl(methyl)amino]-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-(naphthalen-2-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-4-[acetyl(methyl)amino]-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-(naphthalen-2-ylmethyl)pyrrolidine-3-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(Cc2ccc3ccccc3c2)C[C@@H]1N(C)C(C)=O)C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of (3R,4R)-4-[acetyl(methyl)amino]-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-(naphthalen-2-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is BLFWKTYSOWQNBV-QJADEEQJSA-N. The full InChI is InChI=1S/C38H40N4O6S/c1-4-31-21-38(31,37(45)40-49(46,47)33-16-10-15-32(20-33)48-25-27-11-6-5-7-12-27)39-36(44)34-23-42(24-35(34)41(3)26(2)43)22-28-17-18-29-13-8-9-14-30(29)19-28/h4-20,31,34-35H,1,21-25H2,2-3H3,(H,39,44)(H,40,45)/t31-,34-,35+,38-/m1/s1.
What are the key properties of (3R,4R)-4-[acetyl(methyl)amino]-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-(naphthalen-2-ylmethyl)pyrrolidine-3-carboxamide?
(3R,4R)-4-[acetyl(methyl)amino]-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-(naphthalen-2-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 680.83 g/mol, XLogP of 4.26, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[acetyl(methyl)amino]-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-(naphthalen-2-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 59665827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).