1-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]pyrrolidine-2-carboxylic acid

C41H45Cl2N5O7 — CID 174187235

IUPAC1-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CN(CC5CCC(=O)N5)C(=O)OC(C)(C)C)c(OC)n4)c3Cl)c2Cl)ccc1CN1CCCC1C(=O)O
InChIInChI=1S/C41H45Cl2N5O7/c1-41(2,3)55-40(52)48(23-27-14-16-34(49)45-27)22-26-13-15-31(46-38(26)54-5)30-9-6-8-28(35(30)42)29-17-18-44-37(36(29)43)24-11-12-25(33(20-24)53-4)21-47-19-7-10-32(47)39(50)51/h6,8-9,11-13,15,17-18,20,27,32H,7,10,14,16,19,21-23H2,1-5H3,(H,45,49)(H,50,51)
InChIKeySNOGLWNOJVKJAL-UHFFFAOYSA-N
MW790.75 g/mol
LogP7.87
Rot. Bonds12

About 1-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]pyrrolidine-2-carboxylic acid

1-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 174187235) has the molecular formula C41H45Cl2N5O7 and a molecular weight of 790.75 g/mol. Its IUPAC name is 1-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID174187235
Molecular FormulaC41H45Cl2N5O7
Molecular Weight790.75 g/mol
Exact Mass789.27
IUPAC Name1-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CN(CC5CCC(=O)N5)C(=O)OC(C)(C)C)c(OC)n4)c3Cl)c2Cl)ccc1CN1CCCC1C(=O)O
InChIInChI=1S/C41H45Cl2N5O7/c1-41(2,3)55-40(52)48(23-27-14-16-34(49)45-27)22-26-13-15-31(46-38(26)54-5)30-9-6-8-28(35(30)42)29-17-18-44-37(36(29)43)24-11-12-25(33(20-24)53-4)21-47-19-7-10-32(47)39(50)51/h6,8-9,11-13,15,17-18,20,27,32H,7,10,14,16,19,21-23H2,1-5H3,(H,45,49)(H,50,51)
InChIKeySNOGLWNOJVKJAL-UHFFFAOYSA-N
XLogP7.87
TPSA143.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.75
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]pyrrolidine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 1-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]pyrrolidine-2-carboxylate
CID 174187188
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
1-[[6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]azetidine-3-carboxylic acid
CID 174187563
tert-butyl N-[[6-[2-chloro-3-[3-chloro-2-[8-chloro-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 170696106
tert-butyl N-[[6-[2-chloro-3-[3-chloro-2-[3-[[2-hydroxyethyl(methyl)amino]methyl]-1-methylindol-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 170696946
[6-[2-chloro-3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid
CID 174187290
tert-butyl N-[[6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]imidazo[1,2-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 170697191
tert-butyl N-[[6-[2-chloro-3-[3-chloro-2-[2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-8-methoxyimidazo[1,2-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 175802848
tert-butyl N-[[6-[2-chloro-3-[3-chloro-2-[4-[(2S)-2-hydroxypropyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 170696536
(5R)-5-[[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl-methylamino]methyl]pyrrolidin-2-one
CID 170697192
tert-butyl N-[[6-[3-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 170696908
[6-[2-chloro-3-[3-chloro-2-[2-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-8-methoxyimidazo[1,2-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid
CID 174187069

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]pyrrolidine-2-carboxylic acid (CID 174187235) is 1-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]pyrrolidine-2-carboxylic acid is COc1cc(-c2nccc(-c3cccc(-c4ccc(CN(CC5CCC(=O)N5)C(=O)OC(C)(C)C)c(OC)n4)c3Cl)c2Cl)ccc1CN1CCCC1C(=O)O.
What is the InChIKey of 1-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is SNOGLWNOJVKJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45Cl2N5O7/c1-41(2,3)55-40(52)48(23-27-14-16-34(49)45-27)22-26-13-15-31(46-38(26)54-5)30-9-6-8-28(35(30)42)29-17-18-44-37(36(29)43)24-11-12-25(33(20-24)53-4)21-47-19-7-10-32(47)39(50)51/h6,8-9,11-13,15,17-18,20,27,32H,7,10,14,16,19,21-23H2,1-5H3,(H,45,49)(H,50,51).
What are the key properties of 1-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]pyrrolidine-2-carboxylic acid?
1-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 790.75 g/mol, XLogP of 7.87, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 174187235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).