(2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[3-methyl-2-(prop-2-enoylamino)butanoyl]pyrrolidine-2-carboxamide

C41H43N5O8S — CID 130178985

IUPAC(2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[3-methyl-2-(prop-2-enoylamino)butanoyl]pyrrolidine-2-carboxamide
SMILESC=CC(=O)NC(C(=O)N1C[C@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)c2ccccc2)C[C@H]1C=C)C(C)C
InChIInChI=1S/C41H43N5O8S/c1-6-27-23-41(27,40(50)45-55(51,52)30-16-12-9-13-17-30)44-38(48)34-21-29(24-46(34)39(49)37(25(3)4)43-36(47)7-2)54-35-22-32(26-14-10-8-11-15-26)42-33-20-28(53-5)18-19-31(33)35/h6-20,22,25,27,29,34,37H,1-2,21,23-24H2,3-5H3,(H,43,47)(H,44,48)(H,45,50)/t27-,29-,34+,37?,41-/m1/s1
InChIKeyGVQRIJVAXCPXQM-UOUGDDNDSA-N
MW765.89 g/mol
LogP4.15
Rot. Bonds14

About (2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[3-methyl-2-(prop-2-enoylamino)butanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[3-methyl-2-(prop-2-enoylamino)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 130178985) has the molecular formula C41H43N5O8S and a molecular weight of 765.89 g/mol. Its IUPAC name is (2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[3-methyl-2-(prop-2-enoylamino)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[3-methyl-2-(prop-2-enoylamino)butanoyl]pyrrolidine-2-carboxamide
PubChem CID130178985
Molecular FormulaC41H43N5O8S
Molecular Weight765.89 g/mol
Exact Mass765.28
IUPAC Name(2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[3-methyl-2-(prop-2-enoylamino)butanoyl]pyrrolidine-2-carboxamide
SMILESC=CC(=O)NC(C(=O)N1C[C@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)c2ccccc2)C[C@H]1C=C)C(C)C
InChIInChI=1S/C41H43N5O8S/c1-6-27-23-41(27,40(50)45-55(51,52)30-16-12-9-13-17-30)44-38(48)34-21-29(24-46(34)39(49)37(25(3)4)43-36(47)7-2)54-35-22-32(26-14-10-8-11-15-26)42-33-20-28(53-5)18-19-31(33)35/h6-20,22,25,27,29,34,37H,1-2,21,23-24H2,3-5H3,(H,43,47)(H,44,48)(H,45,50)/t27-,29-,34+,37?,41-/m1/s1
InChIKeyGVQRIJVAXCPXQM-UOUGDDNDSA-N
XLogP4.15
TPSA173.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500765.89
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[3-methyl-2-(prop-2-enoylamino)butanoyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

tert-butyl N-[1-[2-[[2-ethenyl-1-[(4-phenylphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 20769349
N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[2-phenyl-2-(prop-2-enoylamino)acetyl]pyrrolidine-2-carboxamide
CID 74942241
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-(1-methyl-2,3-dihydroindol-5-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59783251
tert-butyl N-[1-[(2S,4R)-2-[[(1R)-1-[(4-tert-butylphenyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 90970625
tert-butyl N-[1-[2-[[1-(cyclobutylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 20769319
tert-butyl N-[(2R)-1-[(2R,4S)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-4-[methyl(prop-2-enoyl)amino]-1-oxobutan-2-yl]carbamate
CID 143826653
(1R)-2-ethenyl-1-[[(2S,4S)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 58766477
tert-butyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-[methyl(prop-2-enoyl)amino]-1-oxopropan-2-yl]carbamate
CID 147244555
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 24997487
(2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-[[(2R)-2-chloro-2-phenylacetyl]amino]acetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 68612909
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[2-ethenyl-1-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 21158175
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-[(1-butylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 142895005

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[3-methyl-2-(prop-2-enoylamino)butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[3-methyl-2-(prop-2-enoylamino)butanoyl]pyrrolidine-2-carboxamide (CID 130178985) is (2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[3-methyl-2-(prop-2-enoylamino)butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[3-methyl-2-(prop-2-enoylamino)butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[3-methyl-2-(prop-2-enoylamino)butanoyl]pyrrolidine-2-carboxamide is C=CC(=O)NC(C(=O)N1C[C@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)c2ccccc2)C[C@H]1C=C)C(C)C.
What is the InChIKey of (2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[3-methyl-2-(prop-2-enoylamino)butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is GVQRIJVAXCPXQM-UOUGDDNDSA-N. The full InChI is InChI=1S/C41H43N5O8S/c1-6-27-23-41(27,40(50)45-55(51,52)30-16-12-9-13-17-30)44-38(48)34-21-29(24-46(34)39(49)37(25(3)4)43-36(47)7-2)54-35-22-32(26-14-10-8-11-15-26)42-33-20-28(53-5)18-19-31(33)35/h6-20,22,25,27,29,34,37H,1-2,21,23-24H2,3-5H3,(H,43,47)(H,44,48)(H,45,50)/t27-,29-,34+,37?,41-/m1/s1.
What are the key properties of (2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[3-methyl-2-(prop-2-enoylamino)butanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[3-methyl-2-(prop-2-enoylamino)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 765.89 g/mol, XLogP of 4.15, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[3-methyl-2-(prop-2-enoylamino)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 130178985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).