(1R,2R,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid

C30H38ClF2N5O6S — CID 66918632

IUPAC(1R,2R,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid
SMILESCC(C)(C)N1CCN(c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)N4CCC(F)(F)C4)[C@](C(=O)O)(C4CC4(C#N)C(N)=O)C3)c(Cl)c2)CC1
InChIInChI=1S/C30H38ClF2N5O6S/c1-27(2,3)38-10-8-36(9-11-38)18-4-5-22(21(31)12-18)45(43,44)19-13-20(24(39)37-7-6-29(32,33)17-37)30(14-19,26(41)42)23-15-28(23,16-34)25(35)40/h4-5,12,19-20,23H,6-11,13-15,17H2,1-3H3,(H2,35,40)(H,41,42)/t19-,20+,23?,28?,30+/m1/s1
InChIKeyUMOCYNDSZGOBJO-KWYUQGHESA-N
MW670.18 g/mol
LogP2.77
Rot. Bonds7

About (1R,2R,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid

(1R,2R,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid (PubChem CID 66918632) has the molecular formula C30H38ClF2N5O6S and a molecular weight of 670.18 g/mol. Its IUPAC name is (1R,2R,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid
PubChem CID66918632
Molecular FormulaC30H38ClF2N5O6S
Molecular Weight670.18 g/mol
Exact Mass669.22
IUPAC Name(1R,2R,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid
SMILESCC(C)(C)N1CCN(c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)N4CCC(F)(F)C4)[C@](C(=O)O)(C4CC4(C#N)C(N)=O)C3)c(Cl)c2)CC1
InChIInChI=1S/C30H38ClF2N5O6S/c1-27(2,3)38-10-8-36(9-11-38)18-4-5-22(21(31)12-18)45(43,44)19-13-20(24(39)37-7-6-29(32,33)17-37)30(14-19,26(41)42)23-15-28(23,16-34)25(35)40/h4-5,12,19-20,23H,6-11,13-15,17H2,1-3H3,(H2,35,40)(H,41,42)/t19-,20+,23?,28?,30+/m1/s1
InChIKeyUMOCYNDSZGOBJO-KWYUQGHESA-N
XLogP2.77
TPSA165.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.18
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R,2R,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 66918448
(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 87204723
(1R,2R,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 68792165
1-[4-[3-chloro-4-[(1S,3R)-3-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentyl]sulfonylphenyl]piperazin-1-yl]ethanone
CID 90106565
(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(4-fluorophenoxy)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid
CID 66918750
(1R,2R,4R)-4-(benzenesulfonyl)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]cyclopentane-1-carboxylic acid
CID 66918435
(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(4-chlorophenoxy)-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid
CID 66918468
(1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(4-chloro-3-fluorophenyl)methoxy]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid
CID 66918598
(1R,2R,4S)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 66918681
(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
CID 66918588
(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid
CID 66918619
(1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-[4-(2-hydroxyethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid
CID 66918740

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid?
The IUPAC name of (1R,2R,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid (CID 66918632) is (1R,2R,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for (1R,2R,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid is CC(C)(C)N1CCN(c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)N4CCC(F)(F)C4)[C@](C(=O)O)(C4CC4(C#N)C(N)=O)C3)c(Cl)c2)CC1.
What is the InChIKey of (1R,2R,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid?
The InChIKey is UMOCYNDSZGOBJO-KWYUQGHESA-N. The full InChI is InChI=1S/C30H38ClF2N5O6S/c1-27(2,3)38-10-8-36(9-11-38)18-4-5-22(21(31)12-18)45(43,44)19-13-20(24(39)37-7-6-29(32,33)17-37)30(14-19,26(41)42)23-15-28(23,16-34)25(35)40/h4-5,12,19-20,23H,6-11,13-15,17H2,1-3H3,(H2,35,40)(H,41,42)/t19-,20+,23?,28?,30+/m1/s1.
What are the key properties of (1R,2R,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid?
(1R,2R,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid has a molecular weight of 670.18 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 66918632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).