propan-2-yl 2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]acetate

C36H39Cl2N5O5 — CID 170697559

IUPACpropan-2-yl 2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]acetate
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CNC[C@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)ccc1CNCC(=O)OC(C)C
InChIInChI=1S/C36H39Cl2N5O5/c1-21(2)48-32(45)20-40-17-23-9-8-22(16-30(23)46-3)35-34(38)27(14-15-41-35)26-6-5-7-28(33(26)37)29-12-10-24(36(43-29)47-4)18-39-19-25-11-13-31(44)42-25/h5-10,12,14-16,21,25,39-40H,11,13,17-20H2,1-4H3,(H,42,44)/t25-/m1/s1
InChIKeyVSFCLGIIQGOSRD-RUZDIDTESA-N
MW692.64 g/mol
LogP6.21
Rot. Bonds14

About propan-2-yl 2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]acetate

propan-2-yl 2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]acetate (PubChem CID 170697559) has the molecular formula C36H39Cl2N5O5 and a molecular weight of 692.64 g/mol. Its IUPAC name is propan-2-yl 2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]acetate
PubChem CID170697559
Molecular FormulaC36H39Cl2N5O5
Molecular Weight692.64 g/mol
Exact Mass691.23
IUPAC Namepropan-2-yl 2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]acetate
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CNC[C@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)ccc1CNCC(=O)OC(C)C
InChIInChI=1S/C36H39Cl2N5O5/c1-21(2)48-32(45)20-40-17-23-9-8-22(16-30(23)46-3)35-34(38)27(14-15-41-35)26-6-5-7-28(33(26)37)29-12-10-24(36(43-29)47-4)18-39-19-25-11-13-31(44)42-25/h5-10,12,14-16,21,25,39-40H,11,13,17-20H2,1-4H3,(H,42,44)/t25-/m1/s1
InChIKeyVSFCLGIIQGOSRD-RUZDIDTESA-N
XLogP6.21
TPSA123.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.64
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze propan-2-yl 2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]acetate with MolForge

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Related Compounds

(5S)-5-[[[6-[3-[2-[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-methoxyphenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170697399
(3R)-1-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid
CID 170696520
1-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]pyrrolidine-2-carboxylic acid
CID 174186974
(3R)-1-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid
CID 170697715
(5R)-5-[[[6-[2-chloro-3-[3-chloro-2-[5-methoxy-6-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-3-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170696422
(4R)-4-[[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(3R)-5-oxopyrrolidin-3-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
CID 170697656
4-[[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-3-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
CID 174186668
(5R)-5-[[[6-[2-chloro-3-[3-chloro-2-[4-[[[(2R)-2-hydroxypropyl]amino]methyl]-3-methoxy-5-methylphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170697126
(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]-5-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170697524
(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[4-[[[(2R)-2-hydroxypropyl]-methylamino]methyl]-3-methoxy-5-methylphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170697666
(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170697340
(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[(5R)-5-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170697814

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]acetate?
The IUPAC name of propan-2-yl 2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]acetate (CID 170697559) is propan-2-yl 2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]acetate.
What is the SMILES notation for propan-2-yl 2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]acetate?
The canonical SMILES for propan-2-yl 2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]acetate is COc1cc(-c2nccc(-c3cccc(-c4ccc(CNC[C@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)ccc1CNCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]acetate?
The InChIKey is VSFCLGIIQGOSRD-RUZDIDTESA-N. The full InChI is InChI=1S/C36H39Cl2N5O5/c1-21(2)48-32(45)20-40-17-23-9-8-22(16-30(23)46-3)35-34(38)27(14-15-41-35)26-6-5-7-28(33(26)37)29-12-10-24(36(43-29)47-4)18-39-19-25-11-13-31(44)42-25/h5-10,12,14-16,21,25,39-40H,11,13,17-20H2,1-4H3,(H,42,44)/t25-/m1/s1.
What are the key properties of propan-2-yl 2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]acetate?
propan-2-yl 2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]acetate has a molecular weight of 692.64 g/mol, XLogP of 6.21, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]acetate is sourced from PubChem (CID 170697559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).