1-[[(2S,4R)-1-[(2S)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C44H48N4O7 — CID 24949939

IUPAC1-[[(2S,4R)-1-[(2S)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
SMILESC=CC1CC1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)N1CCCc2ccccc21)C(C)(C)C)C(=O)O
InChIInChI=1S/C44H48N4O7/c1-6-29-25-44(29,42(52)53)46-40(50)37-22-31(55-38-24-34(27-13-8-7-9-14-27)45-35-21-30(54-5)18-19-32(35)38)26-48(37)41(51)33(43(2,3)4)23-39(49)47-20-12-16-28-15-10-11-17-36(28)47/h6-11,13-15,17-19,21,24,29,31,33,37H,1,12,16,20,22-23,25-26H2,2-5H3,(H,46,50)(H,52,53)/t29?,31-,33-,37+,44?/m1/s1
InChIKeyCKEFWKNQRHTYLO-VRGBSLJNSA-N
MW744.89 g/mol
LogP6.44
Rot. Bonds11

About 1-[[(2S,4R)-1-[(2S)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

1-[[(2S,4R)-1-[(2S)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 24949939) has the molecular formula C44H48N4O7 and a molecular weight of 744.89 g/mol. Its IUPAC name is 1-[[(2S,4R)-1-[(2S)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2S,4R)-1-[(2S)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
PubChem CID24949939
Molecular FormulaC44H48N4O7
Molecular Weight744.89 g/mol
Exact Mass744.35
IUPAC Name1-[[(2S,4R)-1-[(2S)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
SMILESC=CC1CC1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)N1CCCc2ccccc21)C(C)(C)C)C(=O)O
InChIInChI=1S/C44H48N4O7/c1-6-29-25-44(29,42(52)53)46-40(50)37-22-31(55-38-24-34(27-13-8-7-9-14-27)45-35-21-30(54-5)18-19-32(35)38)26-48(37)41(51)33(43(2,3)4)23-39(49)47-20-12-16-28-15-10-11-17-36(28)47/h6-11,13-15,17-19,21,24,29,31,33,37H,1,12,16,20,22-23,25-26H2,2-5H3,(H,46,50)(H,52,53)/t29?,31-,33-,37+,44?/m1/s1
InChIKeyCKEFWKNQRHTYLO-VRGBSLJNSA-N
XLogP6.44
TPSA138.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.89
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[[(2S,4R)-1-[(2S)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

1-[[(2S,4R)-1-[2-[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 123749401
CID 59550309
CID 59550309
(2S,4R)-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 59450691
(2S,4R)-N-[(1R,2R)-1-(benzylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 59450831
4-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-5-[[(1R,2S)-2-ethenyl-1-[ethyl(sulfinato)carbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline
CID 90099923
trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 5271294
4-[(3R,5S)-5-[[(1R,2S)-1-[(1-chlorocyclopropyl)-sulfinatocarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline
CID 90100872
trans-(1R,2S)-1-[[(2S)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 123667819
4-[(3R,5S)-5-[[(1R,2S)-1-[(4-chlorophenyl)-sulfinocarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline
CID 90099933
(1R)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 59412431
(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
(2R)-1-[[(2S,4R)-1-[(2S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 500763

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4R)-1-[(2S)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(2S,4R)-1-[(2S)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 24949939) is 1-[[(2S,4R)-1-[(2S)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2S,4R)-1-[(2S)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(2S,4R)-1-[(2S)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=CC1CC1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)N1CCCc2ccccc21)C(C)(C)C)C(=O)O.
What is the InChIKey of 1-[[(2S,4R)-1-[(2S)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The InChIKey is CKEFWKNQRHTYLO-VRGBSLJNSA-N. The full InChI is InChI=1S/C44H48N4O7/c1-6-29-25-44(29,42(52)53)46-40(50)37-22-31(55-38-24-34(27-13-8-7-9-14-27)45-35-21-30(54-5)18-19-32(35)38)26-48(37)41(51)33(43(2,3)4)23-39(49)47-20-12-16-28-15-10-11-17-36(28)47/h6-11,13-15,17-19,21,24,29,31,33,37H,1,12,16,20,22-23,25-26H2,2-5H3,(H,46,50)(H,52,53)/t29?,31-,33-,37+,44?/m1/s1.
What are the key properties of 1-[[(2S,4R)-1-[(2S)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
1-[[(2S,4R)-1-[(2S)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 744.89 g/mol, XLogP of 6.44, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,4R)-1-[(2S)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 24949939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).