methyl (2R)-2-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]pent-4-enoate

C41H52N4O8 — CID 11158427

IUPACmethyl (2R)-2-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]pent-4-enoate
SMILESC=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@H]1C(=O)N[C@H](CC=C)C(=O)OC
InChIInChI=1S/C41H52N4O8/c1-8-10-11-12-16-20-31(44-40(49)53-41(3,4)5)38(47)45-26-29(24-35(45)37(46)43-32(17-9-2)39(48)51-7)52-36-25-33(27-18-14-13-15-19-27)42-34-23-28(50-6)21-22-30(34)36/h8-9,13-15,18-19,21-23,25,29,31-32,35H,1-2,10-12,16-17,20,24,26H2,3-7H3,(H,43,46)(H,44,49)/t29-,31+,32-,35+/m1/s1
InChIKeyMYJQKNCHESVOCC-CJJYPGHDSA-N
MW728.89 g/mol
LogP6.52
Rot. Bonds17

About methyl (2R)-2-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]pent-4-enoate

methyl (2R)-2-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]pent-4-enoate (PubChem CID 11158427) has the molecular formula C41H52N4O8 and a molecular weight of 728.89 g/mol. Its IUPAC name is methyl (2R)-2-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]pent-4-enoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]pent-4-enoate
PubChem CID11158427
Molecular FormulaC41H52N4O8
Molecular Weight728.89 g/mol
Exact Mass728.38
IUPAC Namemethyl (2R)-2-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]pent-4-enoate
SMILESC=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@H]1C(=O)N[C@H](CC=C)C(=O)OC
InChIInChI=1S/C41H52N4O8/c1-8-10-11-12-16-20-31(44-40(49)53-41(3,4)5)38(47)45-26-29(24-35(45)37(46)43-32(17-9-2)39(48)51-7)52-36-25-33(27-18-14-13-15-19-27)42-34-23-28(50-6)21-22-30(34)36/h8-9,13-15,18-19,21-23,25,29,31-32,35H,1-2,10-12,16-17,20,24,26H2,3-7H3,(H,43,46)(H,44,49)/t29-,31+,32-,35+/m1/s1
InChIKeyMYJQKNCHESVOCC-CJJYPGHDSA-N
XLogP6.52
TPSA145.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.89
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]pent-4-enoate with MolForge

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Related Compounds

ethyl 2-ethenyl-1-[[4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
CID 20765313
ethyl 2-ethenyl-1-[[4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
CID 20765314
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
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
(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
ethyl (1R)-2-ethenyl-1-[[(2S,4R)-1-[hex-5-enyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;molecular hydrogen
CID 143405054
(1R)-1-[[(2S,4R)-1-[(2S)-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-3-methylidenecyclopentane-1-carboxylic acid
CID 143826546
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 16729694
tert-butyl N-[(2R)-1-[(2R,4S)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-4-[methyl(prop-2-enoyl)amino]-1-oxobutan-2-yl]carbamate
CID 143826653
(2S,4R)-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carboxylic acid
CID 146443177
tert-butyl N-[3-cyclohexyl-1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 20769367
cis-ethyl (1R,2S)-1-amino-2-[(2S,4R)-1-[(2S)-3-(but-2-enoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]-2-ethenylcyclopropane-1-carboxylate
CID 68612635

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]pent-4-enoate?
The IUPAC name of methyl (2R)-2-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]pent-4-enoate (CID 11158427) is methyl (2R)-2-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]pent-4-enoate.
What is the SMILES notation for methyl (2R)-2-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]pent-4-enoate?
The canonical SMILES for methyl (2R)-2-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]pent-4-enoate is C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@H]1C(=O)N[C@H](CC=C)C(=O)OC.
What is the InChIKey of methyl (2R)-2-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]pent-4-enoate?
The InChIKey is MYJQKNCHESVOCC-CJJYPGHDSA-N. The full InChI is InChI=1S/C41H52N4O8/c1-8-10-11-12-16-20-31(44-40(49)53-41(3,4)5)38(47)45-26-29(24-35(45)37(46)43-32(17-9-2)39(48)51-7)52-36-25-33(27-18-14-13-15-19-27)42-34-23-28(50-6)21-22-30(34)36/h8-9,13-15,18-19,21-23,25,29,31-32,35H,1-2,10-12,16-17,20,24,26H2,3-7H3,(H,43,46)(H,44,49)/t29-,31+,32-,35+/m1/s1.
What are the key properties of methyl (2R)-2-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]pent-4-enoate?
methyl (2R)-2-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]pent-4-enoate has a molecular weight of 728.89 g/mol, XLogP of 6.52, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]pent-4-enoate is sourced from PubChem (CID 11158427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).