(2S,4R)-1-[(2S)-2-(1,3-benzoxazol-2-ylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide

C44H51N7O8S2 — CID 46188205

IUPAC(2S,4R)-1-[(2S)-2-(1,3-benzoxazol-2-ylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)CN1C(=O)[C@@H](Nc1nc2ccccc2o1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C44H51N7O8S2/c1-9-25-20-44(25,41(54)50-61(55,56)27-14-15-27)49-38(52)32-18-26(21-51(32)40(53)37(43(5,6)7)48-42-47-29-12-10-11-13-34(29)59-42)58-35-19-30(39-46-31(22-60-39)23(2)3)45-36-24(4)33(57-8)17-16-28(35)36/h9-13,16-17,19,22-23,25-27,32,37H,1,14-15,18,20-21H2,2-8H3,(H,47,48)(H,49,52)(H,50,54)/t25-,26-,32+,37-,44-/m1/s1
InChIKeyNRSBPYHGWHGTSY-RSMWEYSWSA-N
MW870.07 g/mol
LogP6.48
Rot. Bonds14

About (2S,4R)-1-[(2S)-2-(1,3-benzoxazol-2-ylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-(1,3-benzoxazol-2-ylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide (PubChem CID 46188205) has the molecular formula C44H51N7O8S2 and a molecular weight of 870.07 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-(1,3-benzoxazol-2-ylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-(1,3-benzoxazol-2-ylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide
PubChem CID46188205
Molecular FormulaC44H51N7O8S2
Molecular Weight870.07 g/mol
Exact Mass869.32
IUPAC Name(2S,4R)-1-[(2S)-2-(1,3-benzoxazol-2-ylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)CN1C(=O)[C@@H](Nc1nc2ccccc2o1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C44H51N7O8S2/c1-9-25-20-44(25,41(54)50-61(55,56)27-14-15-27)49-38(52)32-18-26(21-51(32)40(53)37(43(5,6)7)48-42-47-29-12-10-11-13-34(29)59-42)58-35-19-30(39-46-31(22-60-39)23(2)3)45-36-24(4)33(57-8)17-16-28(35)36/h9-13,16-17,19,22-23,25-27,32,37H,1,14-15,18,20-21H2,2-8H3,(H,47,48)(H,49,52)(H,50,54)/t25-,26-,32+,37-,44-/m1/s1
InChIKeyNRSBPYHGWHGTSY-RSMWEYSWSA-N
XLogP6.48
TPSA194.95 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500870.07
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[(2S)-2-(1,3-benzoxazol-2-ylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-(1,3-benzoxazol-2-ylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-(1,3-benzoxazol-2-ylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide (CID 46188205) is (2S,4R)-1-[(2S)-2-(1,3-benzoxazol-2-ylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-(1,3-benzoxazol-2-ylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-(1,3-benzoxazol-2-ylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)CN1C(=O)[C@@H](Nc1nc2ccccc2o1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-(1,3-benzoxazol-2-ylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide?
The InChIKey is NRSBPYHGWHGTSY-RSMWEYSWSA-N. The full InChI is InChI=1S/C44H51N7O8S2/c1-9-25-20-44(25,41(54)50-61(55,56)27-14-15-27)49-38(52)32-18-26(21-51(32)40(53)37(43(5,6)7)48-42-47-29-12-10-11-13-34(29)59-42)58-35-19-30(39-46-31(22-60-39)23(2)3)45-36-24(4)33(57-8)17-16-28(35)36/h9-13,16-17,19,22-23,25-27,32,37H,1,14-15,18,20-21H2,2-8H3,(H,47,48)(H,49,52)(H,50,54)/t25-,26-,32+,37-,44-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-(1,3-benzoxazol-2-ylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-(1,3-benzoxazol-2-ylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide has a molecular weight of 870.07 g/mol, XLogP of 6.48, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-(1,3-benzoxazol-2-ylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 46188205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).