(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

C40H43N5O8S — CID 70861138

IUPAC(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
SMILESCOc1ccc2c(O[C@@H]3C[C@@H](C(=O)N[C@]45CC4CCCCCCC(=O)Nc4ccccc4S(=O)(=O)NC5=O)N(C(C)=O)C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C40H43N5O8S/c1-25(46)45-24-29(53-35-22-32(26-12-6-5-7-13-26)41-33-20-28(52-2)18-19-30(33)35)21-34(45)38(48)43-40-23-27(40)14-8-3-4-9-17-37(47)42-31-15-10-11-16-36(31)54(50,51)44-39(40)49/h5-7,10-13,15-16,18-20,22,27,29,34H,3-4,8-9,14,17,21,23-24H2,1-2H3,(H,42,47)(H,43,48)(H,44,49)/t27?,29-,34+,40-/m1/s1
InChIKeyPIAWWXXNKHGLJH-FZKVUBHRSA-N
MW753.88 g/mol
LogP4.95
Rot. Bonds6

About (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

(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 (PubChem CID 70861138) has the molecular formula C40H43N5O8S and a molecular weight of 753.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70861138
Molecular FormulaC40H43N5O8S
Molecular Weight753.88 g/mol
Exact Mass753.28
IUPAC Name(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
SMILESCOc1ccc2c(O[C@@H]3C[C@@H](C(=O)N[C@]45CC4CCCCCCC(=O)Nc4ccccc4S(=O)(=O)NC5=O)N(C(C)=O)C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C40H43N5O8S/c1-25(46)45-24-29(53-35-22-32(26-12-6-5-7-13-26)41-33-20-28(52-2)18-19-30(33)35)21-34(45)38(48)43-40-23-27(40)14-8-3-4-9-17-37(47)42-31-15-10-11-16-36(31)54(50,51)44-39(40)49/h5-7,10-13,15-16,18-20,22,27,29,34H,3-4,8-9,14,17,21,23-24H2,1-2H3,(H,42,47)(H,43,48)(H,44,49)/t27?,29-,34+,40-/m1/s1
InChIKeyPIAWWXXNKHGLJH-FZKVUBHRSA-N
XLogP4.95
TPSA173.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500753.88
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c(O[C@@H]3C[C@@H](C(=O)N[C@]45CC4CCCCCCC(=O)Nc4ccccc4S(=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)-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?
The InChIKey is PIAWWXXNKHGLJH-FZKVUBHRSA-N. The full InChI is InChI=1S/C40H43N5O8S/c1-25(46)45-24-29(53-35-22-32(26-12-6-5-7-13-26)41-33-20-28(52-2)18-19-30(33)35)21-34(45)38(48)43-40-23-27(40)14-8-3-4-9-17-37(47)42-31-15-10-11-16-36(31)54(50,51)44-39(40)49/h5-7,10-13,15-16,18-20,22,27,29,34H,3-4,8-9,14,17,21,23-24H2,1-2H3,(H,42,47)(H,43,48)(H,44,49)/t27?,29-,34+,40-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 753.88 g/mol, XLogP of 4.95, 6 rotatable bonds, 3 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)-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 is sourced from PubChem (CID 70861138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).