(2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-N-[(1R,2S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-(2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxamide

C41H46N6O6S — CID 70335537

IUPAC(2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-N-[(1R,2S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-(2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccccc3)nc3ccccc23)CN1C(=O)C(N)C(C)(C)C)C(=O)NS(=O)(=O)C1(Cc2ccccc2)CC1
InChIInChI=1S/C41H46N6O6S/c1-5-28-24-41(28,38(50)46-54(51,52)40(20-21-40)23-26-14-8-6-9-15-26)45-35(48)32-22-29(25-47(32)37(49)33(42)39(2,3)4)53-36-30-18-12-13-19-31(30)43-34(44-36)27-16-10-7-11-17-27/h5-19,28-29,32-33H,1,20-25,42H2,2-4H3,(H,45,48)(H,46,50)/t28-,29-,32+,33?,41-/m1/s1
InChIKeyUHDBDBZRSYWGSM-XRVCHXGRSA-N
MW750.92 g/mol
LogP4.30
Rot. Bonds12

About (2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-N-[(1R,2S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-(2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxamide

(2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-N-[(1R,2S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-(2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxamide (PubChem CID 70335537) has the molecular formula C41H46N6O6S and a molecular weight of 750.92 g/mol. Its IUPAC name is (2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-N-[(1R,2S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-(2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-N-[(1R,2S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-(2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxamide
PubChem CID70335537
Molecular FormulaC41H46N6O6S
Molecular Weight750.92 g/mol
Exact Mass750.32
IUPAC Name(2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-N-[(1R,2S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-(2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccccc3)nc3ccccc23)CN1C(=O)C(N)C(C)(C)C)C(=O)NS(=O)(=O)C1(Cc2ccccc2)CC1
InChIInChI=1S/C41H46N6O6S/c1-5-28-24-41(28,38(50)46-54(51,52)40(20-21-40)23-26-14-8-6-9-15-26)45-35(48)32-22-29(25-47(32)37(49)33(42)39(2,3)4)53-36-30-18-12-13-19-31(30)43-34(44-36)27-16-10-7-11-17-27/h5-19,28-29,32-33H,1,20-25,42H2,2-4H3,(H,45,48)(H,46,50)/t28-,29-,32+,33?,41-/m1/s1
InChIKeyUHDBDBZRSYWGSM-XRVCHXGRSA-N
XLogP4.30
TPSA173.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500750.92
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-N-[(1R,2S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-(2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxamide with MolForge

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Related Compounds

(4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxamide
CID 58593997
N-[1-[(2S,4R)-2-[[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide
CID 70333971
2,2-dimethylpropyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 11491248
2-methoxyethyl N-[1-[2-[[1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 20773604
(2S,4R)-N-[(1S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 5277292
(2S,4R)-N-[(1R,2S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(oxane-4-carbonylamino)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 59997042
(2S,4R)-N-[(1S,2R)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(oxane-4-carbonylamino)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 5277261
N-[1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]-1-[2-[(2-cyclopropylacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 20773641
trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[7-(hydroxymethyl)-2-phenylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 86575746
tert-butyl N-[1-[(4R)-2-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]carbamoyl]-4-(2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 89229026
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
tert-butyl N-[1-[2-[[2-ethenyl-1-[[1-(2-methoxyethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 20773681

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-N-[(1R,2S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-(2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-N-[(1R,2S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-(2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxamide (CID 70335537) is (2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-N-[(1R,2S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-(2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-N-[(1R,2S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-(2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-N-[(1R,2S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-(2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccccc3)nc3ccccc23)CN1C(=O)C(N)C(C)(C)C)C(=O)NS(=O)(=O)C1(Cc2ccccc2)CC1.
What is the InChIKey of (2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-N-[(1R,2S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-(2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxamide?
The InChIKey is UHDBDBZRSYWGSM-XRVCHXGRSA-N. The full InChI is InChI=1S/C41H46N6O6S/c1-5-28-24-41(28,38(50)46-54(51,52)40(20-21-40)23-26-14-8-6-9-15-26)45-35(48)32-22-29(25-47(32)37(49)33(42)39(2,3)4)53-36-30-18-12-13-19-31(30)43-34(44-36)27-16-10-7-11-17-27/h5-19,28-29,32-33H,1,20-25,42H2,2-4H3,(H,45,48)(H,46,50)/t28-,29-,32+,33?,41-/m1/s1.
What are the key properties of (2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-N-[(1R,2S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-(2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxamide?
(2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-N-[(1R,2S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-(2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxamide has a molecular weight of 750.92 g/mol, XLogP of 4.30, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-N-[(1R,2S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-(2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 70335537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).