(1R,2R,4R)-4-(benzenesulfonyl)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]cyclopentane-1-carboxylic acid

C24H29N3O7S — CID 66918435

IUPAC(1R,2R,4R)-4-(benzenesulfonyl)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]cyclopentane-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@@]2(C(=O)O)C2CC2(C#N)C(N)=O)C[C@H](C)O1
InChIInChI=1S/C24H29N3O7S/c1-14-11-27(12-15(2)34-14)20(28)18-8-17(35(32,33)16-6-4-3-5-7-16)9-24(18,22(30)31)19-10-23(19,13-25)21(26)29/h3-7,14-15,17-19H,8-12H2,1-2H3,(H2,26,29)(H,30,31)/t14-,15+,17-,18+,19?,23?,24+/m1/s1
InChIKeyBKIJXCAMLBLLFK-KCYHTVIOSA-N
MW503.58 g/mol
LogP0.96
Rot. Bonds6

About (1R,2R,4R)-4-(benzenesulfonyl)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]cyclopentane-1-carboxylic acid

(1R,2R,4R)-4-(benzenesulfonyl)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]cyclopentane-1-carboxylic acid (PubChem CID 66918435) has the molecular formula C24H29N3O7S and a molecular weight of 503.58 g/mol. Its IUPAC name is (1R,2R,4R)-4-(benzenesulfonyl)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R)-4-(benzenesulfonyl)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]cyclopentane-1-carboxylic acid
PubChem CID66918435
Molecular FormulaC24H29N3O7S
Molecular Weight503.58 g/mol
Exact Mass503.17
IUPAC Name(1R,2R,4R)-4-(benzenesulfonyl)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]cyclopentane-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@@]2(C(=O)O)C2CC2(C#N)C(N)=O)C[C@H](C)O1
InChIInChI=1S/C24H29N3O7S/c1-14-11-27(12-15(2)34-14)20(28)18-8-17(35(32,33)16-6-4-3-5-7-16)9-24(18,22(30)31)19-10-23(19,13-25)21(26)29/h3-7,14-15,17-19H,8-12H2,1-2H3,(H2,26,29)(H,30,31)/t14-,15+,17-,18+,19?,23?,24+/m1/s1
InChIKeyBKIJXCAMLBLLFK-KCYHTVIOSA-N
XLogP0.96
TPSA167.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(1R,2R,4R)-4-(benzenesulfonyl)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3-methoxyazetidine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 66918410
(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)-2-(4-chlorophenoxy)-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid
CID 66918468
cis-(1R,2R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(4-chlorophenoxy)methyl]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid
CID 66918533
(1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(4-chloro-3-fluorophenyl)methoxy]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid
CID 66918598
[1-(benzenesulfonyl)piperidin-4-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 1190402
4-(benzenesulfonyl)-N-(1-cyanocyclopropyl)-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)cyclopentane-1-carboxamide
CID 75299510
(1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[4-[1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
CID 66918527
(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
(1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-ethoxy-4-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
CID 66918417
2,6-dimethylmorpholine-4-carboxylic acid
CID 22047773
(2S,6S)-2,6-dimethylmorpholine-4-carboxylic acid
CID 137442866

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-4-(benzenesulfonyl)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]cyclopentane-1-carboxylic acid?
The IUPAC name of (1R,2R,4R)-4-(benzenesulfonyl)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]cyclopentane-1-carboxylic acid (CID 66918435) is (1R,2R,4R)-4-(benzenesulfonyl)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4R)-4-(benzenesulfonyl)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for (1R,2R,4R)-4-(benzenesulfonyl)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]cyclopentane-1-carboxylic acid is C[C@@H]1CN(C(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@@]2(C(=O)O)C2CC2(C#N)C(N)=O)C[C@H](C)O1.
What is the InChIKey of (1R,2R,4R)-4-(benzenesulfonyl)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]cyclopentane-1-carboxylic acid?
The InChIKey is BKIJXCAMLBLLFK-KCYHTVIOSA-N. The full InChI is InChI=1S/C24H29N3O7S/c1-14-11-27(12-15(2)34-14)20(28)18-8-17(35(32,33)16-6-4-3-5-7-16)9-24(18,22(30)31)19-10-23(19,13-25)21(26)29/h3-7,14-15,17-19H,8-12H2,1-2H3,(H2,26,29)(H,30,31)/t14-,15+,17-,18+,19?,23?,24+/m1/s1.
What are the key properties of (1R,2R,4R)-4-(benzenesulfonyl)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]cyclopentane-1-carboxylic acid?
(1R,2R,4R)-4-(benzenesulfonyl)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]cyclopentane-1-carboxylic acid has a molecular weight of 503.58 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-4-(benzenesulfonyl)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 66918435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).