prop-1-en-2-yl N-[(2R)-4-[(2S)-2-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate

C27H34FN3O7S — CID 70335005

IUPACprop-1-en-2-yl N-[(2R)-4-[(2S)-2-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate
SMILESC=C(C)OC(=O)N[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)c1ccc(OC)c(OC)c1)Cc1ccccc1F
InChIInChI=1S/C27H34FN3O7S/c1-18(2)38-27(33)30-20(14-19-8-5-6-10-23(19)28)15-26(32)31-13-7-9-21(31)17-29-39(34,35)22-11-12-24(36-3)25(16-22)37-4/h5-6,8,10-12,16,20-21,29H,1,7,9,13-15,17H2,2-4H3,(H,30,33)/t20-,21+/m1/s1
InChIKeyNMVZGHOYDLPDQR-RTWAWAEBSA-N
MW563.65 g/mol
LogP3.37
Rot. Bonds12

About prop-1-en-2-yl N-[(2R)-4-[(2S)-2-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate

prop-1-en-2-yl N-[(2R)-4-[(2S)-2-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate (PubChem CID 70335005) has the molecular formula C27H34FN3O7S and a molecular weight of 563.65 g/mol. Its IUPAC name is prop-1-en-2-yl N-[(2R)-4-[(2S)-2-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nameprop-1-en-2-yl N-[(2R)-4-[(2S)-2-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate
PubChem CID70335005
Molecular FormulaC27H34FN3O7S
Molecular Weight563.65 g/mol
Exact Mass563.21
IUPAC Nameprop-1-en-2-yl N-[(2R)-4-[(2S)-2-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate
SMILESC=C(C)OC(=O)N[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)c1ccc(OC)c(OC)c1)Cc1ccccc1F
InChIInChI=1S/C27H34FN3O7S/c1-18(2)38-27(33)30-20(14-19-8-5-6-10-23(19)28)15-26(32)31-13-7-9-21(31)17-29-39(34,35)22-11-12-24(36-3)25(16-22)37-4/h5-6,8,10-12,16,20-21,29H,1,7,9,13-15,17H2,2-4H3,(H,30,33)/t20-,21+/m1/s1
InChIKeyNMVZGHOYDLPDQR-RTWAWAEBSA-N
XLogP3.37
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.65
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[2-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate
CID 69255660
N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-4-ethylbenzenesulfonamide
CID 71168416
prop-1-en-2-yl N-[(2R)-1-(3-chlorophenyl)-4-[(2S)-2-[[(2-methylsulfonylbenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate
CID 70335494
N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,5-dichlorobenzenesulfonamide
CID 45269122
5-[(1-ethylpyrrolidin-2-yl)methylsulfamoyl]-2-methoxybenzamide
CID 146024625
4-(2-methoxyphenyl)-3-methyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119648867
N-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]-4-methylsulfonylbenzenesulfonamide
CID 59763311
3,4-dimethoxy-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide
CID 16887427
tert-butyl (2R)-2-[[(2-fluorophenyl)methylsulfonylamino]methyl]pyrrolidine-1-carboxylate
CID 97172828
(3R)-3-amino-1-[(2S)-2-[(2-fluoroanilino)methyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one
CID 70207962
3-(2-fluorophenyl)-2-methyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119651746
N-[4-(2-fluorophenyl)butyl]-3,4-dimethoxybenzenesulfonamide
CID 110601561

Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl N-[(2R)-4-[(2S)-2-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate?
The IUPAC name of prop-1-en-2-yl N-[(2R)-4-[(2S)-2-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate (CID 70335005) is prop-1-en-2-yl N-[(2R)-4-[(2S)-2-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for prop-1-en-2-yl N-[(2R)-4-[(2S)-2-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate?
The canonical SMILES for prop-1-en-2-yl N-[(2R)-4-[(2S)-2-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate is C=C(C)OC(=O)N[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)c1ccc(OC)c(OC)c1)Cc1ccccc1F.
What is the InChIKey of prop-1-en-2-yl N-[(2R)-4-[(2S)-2-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate?
The InChIKey is NMVZGHOYDLPDQR-RTWAWAEBSA-N. The full InChI is InChI=1S/C27H34FN3O7S/c1-18(2)38-27(33)30-20(14-19-8-5-6-10-23(19)28)15-26(32)31-13-7-9-21(31)17-29-39(34,35)22-11-12-24(36-3)25(16-22)37-4/h5-6,8,10-12,16,20-21,29H,1,7,9,13-15,17H2,2-4H3,(H,30,33)/t20-,21+/m1/s1.
What are the key properties of prop-1-en-2-yl N-[(2R)-4-[(2S)-2-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate?
prop-1-en-2-yl N-[(2R)-4-[(2S)-2-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate has a molecular weight of 563.65 g/mol, XLogP of 3.37, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl N-[(2R)-4-[(2S)-2-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70335005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).