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

C37H39Cl2N5O4 — CID 146206827

IUPAC(5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1cc(CNC[C@@H]2CCC(=O)N2)ccc1-c1cccc(-c2cccc(-c3ccc(CNC[C@@H]4CCC(=O)N4)c(OC)n3)c2Cl)c1Cl
InChIInChI=1S/C37H39Cl2N5O4/c1-47-32-17-22(18-40-20-24-11-15-33(45)42-24)9-13-26(32)27-5-3-6-28(35(27)38)29-7-4-8-30(36(29)39)31-14-10-23(37(44-31)48-2)19-41-21-25-12-16-34(46)43-25/h3-10,13-14,17,24-25,40-41H,11-12,15-16,18-21H2,1-2H3,(H,42,45)(H,43,46)/t24-,25-/m0/s1
InChIKeyPPXBXJGLFUVCQO-DQEYMECFSA-N
MW688.66 g/mol
LogP6.14
Rot. Bonds13

About (5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-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]-2-pyridinyl]phenyl]phenyl]-3-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 146206827) has the molecular formula C37H39Cl2N5O4 and a molecular weight of 688.66 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]-2-pyridinyl]phenyl]phenyl]-3-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]-2-pyridinyl]phenyl]phenyl]-3-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
PubChem CID146206827
Molecular FormulaC37H39Cl2N5O4
Molecular Weight688.66 g/mol
Exact Mass687.24
IUPAC Name(5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1cc(CNC[C@@H]2CCC(=O)N2)ccc1-c1cccc(-c2cccc(-c3ccc(CNC[C@@H]4CCC(=O)N4)c(OC)n3)c2Cl)c1Cl
InChIInChI=1S/C37H39Cl2N5O4/c1-47-32-17-22(18-40-20-24-11-15-33(45)42-24)9-13-26(32)27-5-3-6-28(35(27)38)29-7-4-8-30(36(29)39)31-14-10-23(37(44-31)48-2)19-41-21-25-12-16-34(46)43-25/h3-10,13-14,17,24-25,40-41H,11-12,15-16,18-21H2,1-2H3,(H,42,45)(H,43,46)/t24-,25-/m0/s1
InChIKeyPPXBXJGLFUVCQO-DQEYMECFSA-N
XLogP6.14
TPSA113.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.66
LogP ≤ 56.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-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]-2-pyridinyl]phenyl]phenyl]-3-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]-2-pyridinyl]phenyl]phenyl]-3-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one (CID 146206827) is (5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-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]-2-pyridinyl]phenyl]phenyl]-3-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]-2-pyridinyl]phenyl]phenyl]-3-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one is COc1cc(CNC[C@@H]2CCC(=O)N2)ccc1-c1cccc(-c2cccc(-c3ccc(CNC[C@@H]4CCC(=O)N4)c(OC)n3)c2Cl)c1Cl.
What is the InChIKey of (5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is PPXBXJGLFUVCQO-DQEYMECFSA-N. The full InChI is InChI=1S/C37H39Cl2N5O4/c1-47-32-17-22(18-40-20-24-11-15-33(45)42-24)9-13-26(32)27-5-3-6-28(35(27)38)29-7-4-8-30(36(29)39)31-14-10-23(37(44-31)48-2)19-41-21-25-12-16-34(46)43-25/h3-10,13-14,17,24-25,40-41H,11-12,15-16,18-21H2,1-2H3,(H,42,45)(H,43,46)/t24-,25-/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]-2-pyridinyl]phenyl]phenyl]-3-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]-2-pyridinyl]phenyl]phenyl]-3-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 688.66 g/mol, XLogP of 6.14, 13 rotatable bonds, 4 hydrogen bond donors, and 7 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]-2-pyridinyl]phenyl]phenyl]-3-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 146206827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).