(2S,4R)-1-acetyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-[(5R,7S)-2,2,4-trioxo-16-oxa-2λ6-thia-3-azatricyclo[15.3.1.05,7]henicosa-1(20),17(21),18-trien-5-yl]pyrrolidine-2-carboxamide

C41H46N4O8S — CID 59441060

IUPAC(2S,4R)-1-acetyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-[(5R,7S)-2,2,4-trioxo-16-oxa-2λ6-thia-3-azatricyclo[15.3.1.05,7]henicosa-1(20),17(21),18-trien-5-yl]pyrrolidine-2-carboxamide
SMILESCOc1ccc2c(O[C@@H]3C[C@@H](C(=O)N[C@]45C[C@@H]4CCCCCCCCOc4cccc(c4)S(=O)(=O)NC5=O)N(C(C)=O)C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C41H46N4O8S/c1-27(46)45-26-32(53-38-24-35(28-13-8-7-9-14-28)42-36-22-30(51-2)18-19-34(36)38)23-37(45)39(47)43-41-25-29(41)15-10-5-3-4-6-11-20-52-31-16-12-17-33(21-31)54(49,50)44-40(41)48/h7-9,12-14,16-19,21-22,24,29,32,37H,3-6,10-11,15,20,23,25-26H2,1-2H3,(H,43,47)(H,44,48)/t29-,32+,37-,41+/m0/s1
InChIKeyBRNTTYPCNMTGNO-MVELWJQASA-N
MW754.91 g/mol
LogP5.78
Rot. Bonds6

About (2S,4R)-1-acetyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-[(5R,7S)-2,2,4-trioxo-16-oxa-2λ6-thia-3-azatricyclo[15.3.1.05,7]henicosa-1(20),17(21),18-trien-5-yl]pyrrolidine-2-carboxamide

(2S,4R)-1-acetyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-[(5R,7S)-2,2,4-trioxo-16-oxa-2λ6-thia-3-azatricyclo[15.3.1.05,7]henicosa-1(20),17(21),18-trien-5-yl]pyrrolidine-2-carboxamide (PubChem CID 59441060) has the molecular formula C41H46N4O8S and a molecular weight of 754.91 g/mol. Its IUPAC name is (2S,4R)-1-acetyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-[(5R,7S)-2,2,4-trioxo-16-oxa-2λ6-thia-3-azatricyclo[15.3.1.05,7]henicosa-1(20),17(21),18-trien-5-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-acetyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-[(5R,7S)-2,2,4-trioxo-16-oxa-2λ6-thia-3-azatricyclo[15.3.1.05,7]henicosa-1(20),17(21),18-trien-5-yl]pyrrolidine-2-carboxamide
PubChem CID59441060
Molecular FormulaC41H46N4O8S
Molecular Weight754.91 g/mol
Exact Mass754.30
IUPAC Name(2S,4R)-1-acetyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-[(5R,7S)-2,2,4-trioxo-16-oxa-2λ6-thia-3-azatricyclo[15.3.1.05,7]henicosa-1(20),17(21),18-trien-5-yl]pyrrolidine-2-carboxamide
SMILESCOc1ccc2c(O[C@@H]3C[C@@H](C(=O)N[C@]45C[C@@H]4CCCCCCCCOc4cccc(c4)S(=O)(=O)NC5=O)N(C(C)=O)C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C41H46N4O8S/c1-27(46)45-26-32(53-38-24-35(28-13-8-7-9-14-28)42-36-22-30(51-2)18-19-34(36)38)23-37(45)39(47)43-41-25-29(41)15-10-5-3-4-6-11-20-52-31-16-12-17-33(21-31)54(49,50)44-40(41)48/h7-9,12-14,16-19,21-22,24,29,32,37H,3-6,10-11,15,20,23,25-26H2,1-2H3,(H,43,47)(H,44,48)/t29-,32+,37-,41+/m0/s1
InChIKeyBRNTTYPCNMTGNO-MVELWJQASA-N
XLogP5.78
TPSA153.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.91
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S,4R)-1-acetyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-[(5R,7S)-2,2,4-trioxo-16-oxa-2λ6-thia-3-azatricyclo[15.3.1.05,7]henicosa-1(20),17(21),18-trien-5-yl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S,4R)-1-acetyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-[(5R)-2,2,4,14-tetraoxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),16,18-trien-5-yl]pyrrolidine-2-carboxamide
CID 70861138
(2S,4R)-1-acetyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-[(5R,7R,8E)-2,2,4,15-tetraoxo-2λ6-thia-3,16-diazatricyclo[15.4.0.05,7]henicosa-1(21),8,17,19-tetraen-5-yl]pyrrolidine-2-carboxamide
CID 173295548
(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-methylsulfonyl-N-[(7R,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]pyrrolidine-2-carboxamide
CID 59441162
tert-butyl N-[(2R)-1-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-2-[[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70861031
2-(cyclopropylcarbamoyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylic acid
CID 141060869
(1R)-2-ethyl-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 59907519
(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
1-[[(2S,4R)-1-(2-cyclohexyl-2-piperidin-1-ylacetyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 68771449
(2S)-1-(benzylcarbamoyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid
CID 143643502
(2S,4R)-1-(2-cyclohexyl-2-hydroxyacetyl)-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 71123062
CID 59907515
CID 59907515
[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinous acid;molecular hydrogen;hydrate
CID 143750324

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-acetyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-[(5R,7S)-2,2,4-trioxo-16-oxa-2λ6-thia-3-azatricyclo[15.3.1.05,7]henicosa-1(20),17(21),18-trien-5-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-acetyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-[(5R,7S)-2,2,4-trioxo-16-oxa-2λ6-thia-3-azatricyclo[15.3.1.05,7]henicosa-1(20),17(21),18-trien-5-yl]pyrrolidine-2-carboxamide (CID 59441060) is (2S,4R)-1-acetyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-[(5R,7S)-2,2,4-trioxo-16-oxa-2λ6-thia-3-azatricyclo[15.3.1.05,7]henicosa-1(20),17(21),18-trien-5-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-acetyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-[(5R,7S)-2,2,4-trioxo-16-oxa-2λ6-thia-3-azatricyclo[15.3.1.05,7]henicosa-1(20),17(21),18-trien-5-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-acetyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-[(5R,7S)-2,2,4-trioxo-16-oxa-2λ6-thia-3-azatricyclo[15.3.1.05,7]henicosa-1(20),17(21),18-trien-5-yl]pyrrolidine-2-carboxamide is COc1ccc2c(O[C@@H]3C[C@@H](C(=O)N[C@]45C[C@@H]4CCCCCCCCOc4cccc(c4)S(=O)(=O)NC5=O)N(C(C)=O)C3)cc(-c3ccccc3)nc2c1.
What is the InChIKey of (2S,4R)-1-acetyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-[(5R,7S)-2,2,4-trioxo-16-oxa-2λ6-thia-3-azatricyclo[15.3.1.05,7]henicosa-1(20),17(21),18-trien-5-yl]pyrrolidine-2-carboxamide?
The InChIKey is BRNTTYPCNMTGNO-MVELWJQASA-N. The full InChI is InChI=1S/C41H46N4O8S/c1-27(46)45-26-32(53-38-24-35(28-13-8-7-9-14-28)42-36-22-30(51-2)18-19-34(36)38)23-37(45)39(47)43-41-25-29(41)15-10-5-3-4-6-11-20-52-31-16-12-17-33(21-31)54(49,50)44-40(41)48/h7-9,12-14,16-19,21-22,24,29,32,37H,3-6,10-11,15,20,23,25-26H2,1-2H3,(H,43,47)(H,44,48)/t29-,32+,37-,41+/m0/s1.
What are the key properties of (2S,4R)-1-acetyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-[(5R,7S)-2,2,4-trioxo-16-oxa-2λ6-thia-3-azatricyclo[15.3.1.05,7]henicosa-1(20),17(21),18-trien-5-yl]pyrrolidine-2-carboxamide?
(2S,4R)-1-acetyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-[(5R,7S)-2,2,4-trioxo-16-oxa-2λ6-thia-3-azatricyclo[15.3.1.05,7]henicosa-1(20),17(21),18-trien-5-yl]pyrrolidine-2-carboxamide has a molecular weight of 754.91 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-acetyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-[(5R,7S)-2,2,4-trioxo-16-oxa-2λ6-thia-3-azatricyclo[15.3.1.05,7]henicosa-1(20),17(21),18-trien-5-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59441060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).