(5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one

C36H38Cl2N6O4 — CID 139430169

IUPAC(5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1cc(-c2cccc(-c3cccc(-c4cnc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C36H38Cl2N6O4/c1-47-31-15-21(9-10-22(31)16-39-17-23-11-13-32(45)42-23)25-5-3-6-26(34(25)37)27-7-4-8-28(35(27)38)29-20-41-30(36(44-29)48-2)19-40-18-24-12-14-33(46)43-24/h3-10,15,20,23-24,39-40H,11-14,16-19H2,1-2H3,(H,42,45)(H,43,46)/t23-,24-/m0/s1
InChIKeyGOWULVFVGFJZCX-ZEQRLZLVSA-N
MW689.64 g/mol
LogP5.54
Rot. Bonds13

About (5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 139430169) has the molecular formula C36H38Cl2N6O4 and a molecular weight of 689.64 g/mol. Its IUPAC name is (5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
PubChem CID139430169
Molecular FormulaC36H38Cl2N6O4
Molecular Weight689.64 g/mol
Exact Mass688.23
IUPAC Name(5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1cc(-c2cccc(-c3cccc(-c4cnc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C36H38Cl2N6O4/c1-47-31-15-21(9-10-22(31)16-39-17-23-11-13-32(45)42-23)25-5-3-6-26(34(25)37)27-7-4-8-28(35(27)38)29-20-41-30(36(44-29)48-2)19-40-18-24-12-14-33(46)43-24/h3-10,15,20,23-24,39-40H,11-14,16-19H2,1-2H3,(H,42,45)(H,43,46)/t23-,24-/m0/s1
InChIKeyGOWULVFVGFJZCX-ZEQRLZLVSA-N
XLogP5.54
TPSA126.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.64
LogP ≤ 55.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one (CID 139430169) is (5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one is COc1cc(-c2cccc(-c3cccc(-c4cnc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of (5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is GOWULVFVGFJZCX-ZEQRLZLVSA-N. The full InChI is InChI=1S/C36H38Cl2N6O4/c1-47-31-15-21(9-10-22(31)16-39-17-23-11-13-32(45)42-23)25-5-3-6-26(34(25)37)27-7-4-8-28(35(27)38)29-20-41-30(36(44-29)48-2)19-40-18-24-12-14-33(46)43-24/h3-10,15,20,23-24,39-40H,11-14,16-19H2,1-2H3,(H,42,45)(H,43,46)/t23-,24-/m0/s1.
What are the key properties of (5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?
(5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 689.64 g/mol, XLogP of 5.54, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 139430169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).