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

C36H38Cl2N6O4 — CID 146207011

IUPAC(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[4-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1cc(-c2cccc(-c3cccc(-c4ccc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)ncc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C36H38Cl2N6O4/c1-47-31-15-30(41-18-22(31)17-40-20-24-11-14-33(46)43-24)28-8-4-6-26(35(28)38)25-5-3-7-27(34(25)37)29-12-9-21(36(44-29)48-2)16-39-19-23-10-13-32(45)42-23/h3-9,12,15,18,23-24,39-40H,10-11,13-14,16-17,19-20H2,1-2H3,(H,42,45)(H,43,46)/t23-,24-/m0/s1
InChIKeyRLTFSJVTNNAEGP-ZEQRLZLVSA-N
MW689.64 g/mol
LogP5.54
Rot. Bonds13

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

(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[4-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 146207011) has the molecular formula C36H38Cl2N6O4 and a molecular weight of 689.64 g/mol. Its IUPAC name is (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[4-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[4-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
PubChem CID146207011
Molecular FormulaC36H38Cl2N6O4
Molecular Weight689.64 g/mol
Exact Mass688.23
IUPAC Name(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[4-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1cc(-c2cccc(-c3cccc(-c4ccc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)ncc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C36H38Cl2N6O4/c1-47-31-15-30(41-18-22(31)17-40-20-24-11-14-33(46)43-24)28-8-4-6-26(35(28)38)25-5-3-7-27(34(25)37)29-12-9-21(36(44-29)48-2)16-39-19-23-10-13-32(45)42-23/h3-9,12,15,18,23-24,39-40H,10-11,13-14,16-17,19-20H2,1-2H3,(H,42,45)(H,43,46)/t23-,24-/m0/s1
InChIKeyRLTFSJVTNNAEGP-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-[[[6-[2-chloro-3-[2-chloro-3-[4-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[4-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[4-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 146207011) is (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[4-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[4-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[4-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1cc(-c2cccc(-c3cccc(-c4ccc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)ncc1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[4-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is RLTFSJVTNNAEGP-ZEQRLZLVSA-N. The full InChI is InChI=1S/C36H38Cl2N6O4/c1-47-31-15-30(41-18-22(31)17-40-20-24-11-14-33(46)43-24)28-8-4-6-26(35(28)38)25-5-3-7-27(34(25)37)29-12-9-21(36(44-29)48-2)16-39-19-23-10-13-32(45)42-23/h3-9,12,15,18,23-24,39-40H,10-11,13-14,16-17,19-20H2,1-2H3,(H,42,45)(H,43,46)/t23-,24-/m0/s1.
What are the key properties of (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[4-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[4-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]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-[[[6-[2-chloro-3-[2-chloro-3-[4-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 146207011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).