(2S,4R)-1-(2-aminoacetyl)-4-(5-chlorocyclohexa-2,4-dien-1-yl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-hydroxypyrrolidine-2-carboxamide

C22H29ClN4O6S — CID 70320817

IUPAC(2S,4R)-1-(2-aminoacetyl)-4-(5-chlorocyclohexa-2,4-dien-1-yl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](O)(C2C=CC=C(Cl)C2)CN1C(=O)CN)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C22H29ClN4O6S/c1-2-13-9-22(13,20(30)26-34(32,33)16-6-7-16)25-19(29)17-10-21(31,12-27(17)18(28)11-24)14-4-3-5-15(23)8-14/h2-5,13-14,16-17,31H,1,6-12,24H2,(H,25,29)(H,26,30)/t13-,14?,17+,21+,22-/m1/s1
InChIKeyOZIPZVNDCOUVJL-GDNBMQHBSA-N
MW513.02 g/mol
LogP-0.35
Rot. Bonds8

About (2S,4R)-1-(2-aminoacetyl)-4-(5-chlorocyclohexa-2,4-dien-1-yl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-(2-aminoacetyl)-4-(5-chlorocyclohexa-2,4-dien-1-yl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 70320817) has the molecular formula C22H29ClN4O6S and a molecular weight of 513.02 g/mol. Its IUPAC name is (2S,4R)-1-(2-aminoacetyl)-4-(5-chlorocyclohexa-2,4-dien-1-yl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-(2-aminoacetyl)-4-(5-chlorocyclohexa-2,4-dien-1-yl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID70320817
Molecular FormulaC22H29ClN4O6S
Molecular Weight513.02 g/mol
Exact Mass512.15
IUPAC Name(2S,4R)-1-(2-aminoacetyl)-4-(5-chlorocyclohexa-2,4-dien-1-yl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](O)(C2C=CC=C(Cl)C2)CN1C(=O)CN)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C22H29ClN4O6S/c1-2-13-9-22(13,20(30)26-34(32,33)16-6-7-16)25-19(29)17-10-21(31,12-27(17)18(28)11-24)14-4-3-5-15(23)8-14/h2-5,13-14,16-17,31H,1,6-12,24H2,(H,25,29)(H,26,30)/t13-,14?,17+,21+,22-/m1/s1
InChIKeyOZIPZVNDCOUVJL-GDNBMQHBSA-N
XLogP-0.35
TPSA158.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.02
LogP ≤ 5-0.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-(2-aminoacetyl)-4-(5-chlorocyclohexa-2,4-dien-1-yl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-hydroxypyrrolidine-2-carboxamide with MolForge

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Related Compounds

tert-butyl N-[2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-fluorocyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 70301160
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxy-4-(5-propan-2-yloxycyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 88975900
N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-(4-fluoroanilino)acetyl]pyrrolidine-2-carboxamide
CID 90735769
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-methoxy-1-(3-methylpentanoyl)-4-(4-phenylphenyl)pyrrolidine-2-carboxamide
CID 70300449
[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamic acid;hydrochloride
CID 67068429
1-(2-amino-3,3-dimethylbutanoyl)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-hydroxypyrrolidine-2-carboxamide
CID 23571456
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-fluoro-2-methoxyphenyl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 11978482
tert-butyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 163787397
1-(2-cyclopentylacetyl)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carboxamide
CID 25141983
tert-butyl N-[[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-1-carbonyl]amino]carbamate
CID 25134902
N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-hydroxypyrrolidine-2-carboxamide
CID 23595529
tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 90206788

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2-aminoacetyl)-4-(5-chlorocyclohexa-2,4-dien-1-yl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-(2-aminoacetyl)-4-(5-chlorocyclohexa-2,4-dien-1-yl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-hydroxypyrrolidine-2-carboxamide (CID 70320817) is (2S,4R)-1-(2-aminoacetyl)-4-(5-chlorocyclohexa-2,4-dien-1-yl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-(2-aminoacetyl)-4-(5-chlorocyclohexa-2,4-dien-1-yl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-(2-aminoacetyl)-4-(5-chlorocyclohexa-2,4-dien-1-yl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-hydroxypyrrolidine-2-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](O)(C2C=CC=C(Cl)C2)CN1C(=O)CN)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (2S,4R)-1-(2-aminoacetyl)-4-(5-chlorocyclohexa-2,4-dien-1-yl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is OZIPZVNDCOUVJL-GDNBMQHBSA-N. The full InChI is InChI=1S/C22H29ClN4O6S/c1-2-13-9-22(13,20(30)26-34(32,33)16-6-7-16)25-19(29)17-10-21(31,12-27(17)18(28)11-24)14-4-3-5-15(23)8-14/h2-5,13-14,16-17,31H,1,6-12,24H2,(H,25,29)(H,26,30)/t13-,14?,17+,21+,22-/m1/s1.
What are the key properties of (2S,4R)-1-(2-aminoacetyl)-4-(5-chlorocyclohexa-2,4-dien-1-yl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-1-(2-aminoacetyl)-4-(5-chlorocyclohexa-2,4-dien-1-yl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 513.02 g/mol, XLogP of -0.35, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(2-aminoacetyl)-4-(5-chlorocyclohexa-2,4-dien-1-yl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 70320817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).