(2R)-1-[[(2S,4R)-1-[(2S)-2-[4-(tert-butylcarbamoyl)anilino]-3,3-dimethylbutanoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C38H47N5O7 — CID 500663

IUPAC(2R)-1-[[(2S,4R)-1-[(2S)-2-[4-(tert-butylcarbamoyl)anilino]-3,3-dimethylbutanoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
SMILESC=C[C@H]1CC1(NC(=O)[C@@H]1C[C@@H](Oc2ccnc3cc(OC)ccc23)CN1C(=O)[C@@H](Nc1ccc(C(=O)NC(C)(C)C)cc1)C(C)(C)C)C(=O)O
InChIInChI=1S/C38H47N5O7/c1-9-23-20-38(23,35(47)48)42-33(45)29-19-26(50-30-16-17-39-28-18-25(49-8)14-15-27(28)30)21-43(29)34(46)31(36(2,3)4)40-24-12-10-22(11-13-24)32(44)41-37(5,6)7/h9-18,23,26,29,31,40H,1,19-21H2,2-8H3,(H,41,44)(H,42,45)(H,47,48)/t23-,26+,29-,31+,38?/m0/s1
InChIKeyZAHJXAWUMQORFO-NBLVJPJISA-N
MW685.82 g/mol
LogP4.79
Rot. Bonds11

About (2R)-1-[[(2S,4R)-1-[(2S)-2-[4-(tert-butylcarbamoyl)anilino]-3,3-dimethylbutanoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

(2R)-1-[[(2S,4R)-1-[(2S)-2-[4-(tert-butylcarbamoyl)anilino]-3,3-dimethylbutanoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 500663) has the molecular formula C38H47N5O7 and a molecular weight of 685.82 g/mol. Its IUPAC name is (2R)-1-[[(2S,4R)-1-[(2S)-2-[4-(tert-butylcarbamoyl)anilino]-3,3-dimethylbutanoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[[(2S,4R)-1-[(2S)-2-[4-(tert-butylcarbamoyl)anilino]-3,3-dimethylbutanoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
PubChem CID500663
Molecular FormulaC38H47N5O7
Molecular Weight685.82 g/mol
Exact Mass685.35
IUPAC Name(2R)-1-[[(2S,4R)-1-[(2S)-2-[4-(tert-butylcarbamoyl)anilino]-3,3-dimethylbutanoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
SMILESC=C[C@H]1CC1(NC(=O)[C@@H]1C[C@@H](Oc2ccnc3cc(OC)ccc23)CN1C(=O)[C@@H](Nc1ccc(C(=O)NC(C)(C)C)cc1)C(C)(C)C)C(=O)O
InChIInChI=1S/C38H47N5O7/c1-9-23-20-38(23,35(47)48)42-33(45)29-19-26(50-30-16-17-39-28-18-25(49-8)14-15-27(28)30)21-43(29)34(46)31(36(2,3)4)40-24-12-10-22(11-13-24)32(44)41-37(5,6)7/h9-18,23,26,29,31,40H,1,19-21H2,2-8H3,(H,41,44)(H,42,45)(H,47,48)/t23-,26+,29-,31+,38?/m0/s1
InChIKeyZAHJXAWUMQORFO-NBLVJPJISA-N
XLogP4.79
TPSA159.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.82
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R)-1-[[(2S,4R)-1-[(2S)-2-[4-(tert-butylcarbamoyl)anilino]-3,3-dimethylbutanoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid 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 (2R)-1-[[(2S,4R)-1-[(2S)-2-[4-(tert-butylcarbamoyl)anilino]-3,3-dimethylbutanoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The IUPAC name of (2R)-1-[[(2S,4R)-1-[(2S)-2-[4-(tert-butylcarbamoyl)anilino]-3,3-dimethylbutanoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 500663) is (2R)-1-[[(2S,4R)-1-[(2S)-2-[4-(tert-butylcarbamoyl)anilino]-3,3-dimethylbutanoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (2R)-1-[[(2S,4R)-1-[(2S)-2-[4-(tert-butylcarbamoyl)anilino]-3,3-dimethylbutanoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The canonical SMILES for (2R)-1-[[(2S,4R)-1-[(2S)-2-[4-(tert-butylcarbamoyl)anilino]-3,3-dimethylbutanoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=C[C@H]1CC1(NC(=O)[C@@H]1C[C@@H](Oc2ccnc3cc(OC)ccc23)CN1C(=O)[C@@H](Nc1ccc(C(=O)NC(C)(C)C)cc1)C(C)(C)C)C(=O)O.
What is the InChIKey of (2R)-1-[[(2S,4R)-1-[(2S)-2-[4-(tert-butylcarbamoyl)anilino]-3,3-dimethylbutanoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The InChIKey is ZAHJXAWUMQORFO-NBLVJPJISA-N. The full InChI is InChI=1S/C38H47N5O7/c1-9-23-20-38(23,35(47)48)42-33(45)29-19-26(50-30-16-17-39-28-18-25(49-8)14-15-27(28)30)21-43(29)34(46)31(36(2,3)4)40-24-12-10-22(11-13-24)32(44)41-37(5,6)7/h9-18,23,26,29,31,40H,1,19-21H2,2-8H3,(H,41,44)(H,42,45)(H,47,48)/t23-,26+,29-,31+,38?/m0/s1.
What are the key properties of (2R)-1-[[(2S,4R)-1-[(2S)-2-[4-(tert-butylcarbamoyl)anilino]-3,3-dimethylbutanoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
(2R)-1-[[(2S,4R)-1-[(2S)-2-[4-(tert-butylcarbamoyl)anilino]-3,3-dimethylbutanoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 685.82 g/mol, XLogP of 4.79, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[(2S,4R)-1-[(2S)-2-[4-(tert-butylcarbamoyl)anilino]-3,3-dimethylbutanoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 500663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).