tert-butyl N-[4-[2-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate

C28H38FN3O7S — CID 69255660

IUPACtert-butyl N-[4-[2-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate
SMILESCOc1ccc(S(=O)(=O)NCC2CCCN2C(=O)CC(Cc2ccccc2F)NC(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C28H38FN3O7S/c1-28(2,3)39-27(34)31-20(15-19-9-6-7-11-23(19)29)16-26(33)32-14-8-10-21(32)18-30-40(35,36)22-12-13-24(37-4)25(17-22)38-5/h6-7,9,11-13,17,20-21,30H,8,10,14-16,18H2,1-5H3,(H,31,34)
InChIKeyCDLAAEDLZGQVTA-UHFFFAOYSA-N
MW579.69 g/mol
LogP3.64
Rot. Bonds11

About tert-butyl N-[4-[2-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate

tert-butyl N-[4-[2-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate (PubChem CID 69255660) has the molecular formula C28H38FN3O7S and a molecular weight of 579.69 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate
PubChem CID69255660
Molecular FormulaC28H38FN3O7S
Molecular Weight579.69 g/mol
Exact Mass579.24
IUPAC Nametert-butyl N-[4-[2-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate
SMILESCOc1ccc(S(=O)(=O)NCC2CCCN2C(=O)CC(Cc2ccccc2F)NC(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C28H38FN3O7S/c1-28(2,3)39-27(34)31-20(15-19-9-6-7-11-23(19)29)16-26(33)32-14-8-10-21(32)18-30-40(35,36)22-12-13-24(37-4)25(17-22)38-5/h6-7,9,11-13,17,20-21,30H,8,10,14-16,18H2,1-5H3,(H,31,34)
InChIKeyCDLAAEDLZGQVTA-UHFFFAOYSA-N
XLogP3.64
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.69
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-4-ethylbenzenesulfonamide
CID 71168416
tert-butyl (2R)-2-[[(2-fluorophenyl)methylsulfonylamino]methyl]pyrrolidine-1-carboxylate
CID 97172828
N-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]methanesulfonamide;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(methanesulfonamidomethyl)pyrrolidin-1-yl]pentan-2-yl]carbamate;methane;bis(2,2,2-trifluoroacetic acid)
CID 161486903
(3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-1-one;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxo-4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid
CID 159346913
tert-butyl N-[(2R)-4-[(3S)-3-[(cyclopropanecarbonylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate
CID 59009718
N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,5-dichlorobenzenesulfonamide
CID 45269122
tert-butyl 2-[[(2-fluorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
CID 71631754
(2S)-2-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 123167675
tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutan-2-yl]carbamate
CID 69222742
tert-butyl N-[(2R)-4-[(3R)-3-(cyclopropanecarbonylamino)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate
CID 59841165
tert-butyl N-[(2R)-4-[(3R)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate
CID 59841239

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate (CID 69255660) is tert-butyl N-[4-[2-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate is COc1ccc(S(=O)(=O)NCC2CCCN2C(=O)CC(Cc2ccccc2F)NC(=O)OC(C)(C)C)cc1OC.
What is the InChIKey of tert-butyl N-[4-[2-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate?
The InChIKey is CDLAAEDLZGQVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN3O7S/c1-28(2,3)39-27(34)31-20(15-19-9-6-7-11-23(19)29)16-26(33)32-14-8-10-21(32)18-30-40(35,36)22-12-13-24(37-4)25(17-22)38-5/h6-7,9,11-13,17,20-21,30H,8,10,14-16,18H2,1-5H3,(H,31,34).
What are the key properties of tert-butyl N-[4-[2-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate?
tert-butyl N-[4-[2-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate has a molecular weight of 579.69 g/mol, XLogP of 3.64, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 69255660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).