(2R)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[4-[[(2R)-3,3-dimethylbutan-2-yl]carbamoyl]anilino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C45H55N7O8S — CID 3005894

IUPAC(2R)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[4-[[(2R)-3,3-dimethylbutan-2-yl]carbamoyl]anilino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
SMILESC=C[C@H]1CC1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)=O)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](Nc1ccc(C(=O)N[C@H](C)C(C)(C)C)cc1)C(C)(C)C)C(=O)O
InChIInChI=1S/C45H55N7O8S/c1-11-27-21-45(27,41(57)58)51-39(55)35-19-30(60-36-20-33(34-23-61-42(50-34)47-25(3)53)49-32-18-29(59-10)16-17-31(32)36)22-52(35)40(56)37(44(7,8)9)48-28-14-12-26(13-15-28)38(54)46-24(2)43(4,5)6/h11-18,20,23-24,27,30,35,37,48H,1,19,21-22H2,2-10H3,(H,46,54)(H,51,55)(H,57,58)(H,47,50,53)/t24-,27+,30-,35+,37-,45?/m1/s1
InChIKeyOWIFJICETIIQJN-IJGACFJCSA-N
MW854.04 g/mol
LogP6.51
Rot. Bonds14

About (2R)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[4-[[(2R)-3,3-dimethylbutan-2-yl]carbamoyl]anilino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

(2R)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[4-[[(2R)-3,3-dimethylbutan-2-yl]carbamoyl]anilino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 3005894) has the molecular formula C45H55N7O8S and a molecular weight of 854.04 g/mol. Its IUPAC name is (2R)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[4-[[(2R)-3,3-dimethylbutan-2-yl]carbamoyl]anilino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[4-[[(2R)-3,3-dimethylbutan-2-yl]carbamoyl]anilino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
PubChem CID3005894
Molecular FormulaC45H55N7O8S
Molecular Weight854.04 g/mol
Exact Mass853.38
IUPAC Name(2R)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[4-[[(2R)-3,3-dimethylbutan-2-yl]carbamoyl]anilino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
SMILESC=C[C@H]1CC1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)=O)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](Nc1ccc(C(=O)N[C@H](C)C(C)(C)C)cc1)C(C)(C)C)C(=O)O
InChIInChI=1S/C45H55N7O8S/c1-11-27-21-45(27,41(57)58)51-39(55)35-19-30(60-36-20-33(34-23-61-42(50-34)47-25(3)53)49-32-18-29(59-10)16-17-31(32)36)22-52(35)40(56)37(44(7,8)9)48-28-14-12-26(13-15-28)38(54)46-24(2)43(4,5)6/h11-18,20,23-24,27,30,35,37,48H,1,19,21-22H2,2-10H3,(H,46,54)(H,51,55)(H,57,58)(H,47,50,53)/t24-,27+,30-,35+,37-,45?/m1/s1
InChIKeyOWIFJICETIIQJN-IJGACFJCSA-N
XLogP6.51
TPSA201.18 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.04
LogP ≤ 56.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[4-[[(2R)-3,3-dimethylbutan-2-yl]carbamoyl]anilino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The IUPAC name of (2R)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[4-[[(2R)-3,3-dimethylbutan-2-yl]carbamoyl]anilino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 3005894) is (2R)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[4-[[(2R)-3,3-dimethylbutan-2-yl]carbamoyl]anilino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (2R)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[4-[[(2R)-3,3-dimethylbutan-2-yl]carbamoyl]anilino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The canonical SMILES for (2R)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[4-[[(2R)-3,3-dimethylbutan-2-yl]carbamoyl]anilino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=C[C@H]1CC1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)=O)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](Nc1ccc(C(=O)N[C@H](C)C(C)(C)C)cc1)C(C)(C)C)C(=O)O.
What is the InChIKey of (2R)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[4-[[(2R)-3,3-dimethylbutan-2-yl]carbamoyl]anilino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The InChIKey is OWIFJICETIIQJN-IJGACFJCSA-N. The full InChI is InChI=1S/C45H55N7O8S/c1-11-27-21-45(27,41(57)58)51-39(55)35-19-30(60-36-20-33(34-23-61-42(50-34)47-25(3)53)49-32-18-29(59-10)16-17-31(32)36)22-52(35)40(56)37(44(7,8)9)48-28-14-12-26(13-15-28)38(54)46-24(2)43(4,5)6/h11-18,20,23-24,27,30,35,37,48H,1,19,21-22H2,2-10H3,(H,46,54)(H,51,55)(H,57,58)(H,47,50,53)/t24-,27+,30-,35+,37-,45?/m1/s1.
What are the key properties of (2R)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[4-[[(2R)-3,3-dimethylbutan-2-yl]carbamoyl]anilino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
(2R)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[4-[[(2R)-3,3-dimethylbutan-2-yl]carbamoyl]anilino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 854.04 g/mol, XLogP of 6.51, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[4-[[(2R)-3,3-dimethylbutan-2-yl]carbamoyl]anilino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 3005894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).