(3S)-4-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]phenyl]methoxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid

C44H39Cl3N6O6 — CID 148624198

IUPAC(3S)-4-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]phenyl]methoxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
SMILESN#Cc1cc(C#N)cc(COc2nc(OCc3cccc(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)cc5)c4Cl)c3Cl)c(Cl)cc2CNC[C@@H](O)CC(=O)O)c1
InChIInChI=1S/C44H39Cl3N6O6/c45-38-16-32(21-51-23-34(54)17-40(56)57)43(58-24-29-14-27(18-48)13-28(15-29)19-49)53-44(38)59-25-31-3-1-5-36(41(31)46)37-6-2-4-35(42(37)47)30-9-7-26(8-10-30)20-50-22-33-11-12-39(55)52-33/h1-10,13-16,33-34,50-51,54H,11-12,17,20-25H2,(H,52,55)(H,56,57)/t33-,34-/m0/s1
InChIKeyNGWIEWMFBDDKKK-HEVIKAOCSA-N
MW854.19 g/mol
LogP7.57
Rot. Bonds18

About (3S)-4-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]phenyl]methoxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid

(3S)-4-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]phenyl]methoxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (PubChem CID 148624198) has the molecular formula C44H39Cl3N6O6 and a molecular weight of 854.19 g/mol. Its IUPAC name is (3S)-4-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]phenyl]methoxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]phenyl]methoxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
PubChem CID148624198
Molecular FormulaC44H39Cl3N6O6
Molecular Weight854.19 g/mol
Exact Mass852.20
IUPAC Name(3S)-4-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]phenyl]methoxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
SMILESN#Cc1cc(C#N)cc(COc2nc(OCc3cccc(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)cc5)c4Cl)c3Cl)c(Cl)cc2CNC[C@@H](O)CC(=O)O)c1
InChIInChI=1S/C44H39Cl3N6O6/c45-38-16-32(21-51-23-34(54)17-40(56)57)43(58-24-29-14-27(18-48)13-28(15-29)19-49)53-44(38)59-25-31-3-1-5-36(41(31)46)37-6-2-4-35(42(37)47)30-9-7-26(8-10-30)20-50-22-33-11-12-39(55)52-33/h1-10,13-16,33-34,50-51,54H,11-12,17,20-25H2,(H,52,55)(H,56,57)/t33-,34-/m0/s1
InChIKeyNGWIEWMFBDDKKK-HEVIKAOCSA-N
XLogP7.57
TPSA189.62 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.19
LogP ≤ 57.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (3S)-4-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]phenyl]methoxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid with MolForge

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Related Compounds

5-[[5-bromo-6-[[2-chloro-3-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]phenyl]methoxy]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile
CID 167160068
4-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
CID 135360943
(3R)-4-[[6-[[2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]benzoyl]amino]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
CID 162355063
(3R)-7-[4-[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3,5-dicyanophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]phenoxy]-3-hydroxyheptanoic acid;(3R)-6-[4-[[3-[3-[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-phenylphenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid;(5R)-5-[3-[4-[2-chloro-3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]phenyl]-2-fluoro-6-methoxyphenyl]propyl]pyrrolidin-2-one;(5R)-5-[3-[4-[2-chloro-3-[2-chloro-3-[3-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]phenyl]-2-methoxyphenyl]propyl]pyrrolidin-2-one
CID 159566750
5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]phenyl]methoxy]-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 142460116
2-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]phenyl]methoxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-2-methylpropanoic acid
CID 166802946
4-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]phenyl]methoxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-3-methylbutanoic acid
CID 166802932
(3S)-4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3-cyano-5-isocyanophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3-cyano-5-isocyanophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
CID 159272681
4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(2-hydroxybutylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
CID 167160107
2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]phenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 166802978
(3S)-4-[[6-[(2-chloro-3-phenylbenzoyl)amino]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
CID 175608193
2-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]phenyl]methoxy]-2-[[3-cyano-5-(methylamino)phenyl]methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 167159935

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]phenyl]methoxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?
The IUPAC name of (3S)-4-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]phenyl]methoxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (CID 148624198) is (3S)-4-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]phenyl]methoxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (3S)-4-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]phenyl]methoxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (3S)-4-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]phenyl]methoxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is N#Cc1cc(C#N)cc(COc2nc(OCc3cccc(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)cc5)c4Cl)c3Cl)c(Cl)cc2CNC[C@@H](O)CC(=O)O)c1.
What is the InChIKey of (3S)-4-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]phenyl]methoxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?
The InChIKey is NGWIEWMFBDDKKK-HEVIKAOCSA-N. The full InChI is InChI=1S/C44H39Cl3N6O6/c45-38-16-32(21-51-23-34(54)17-40(56)57)43(58-24-29-14-27(18-48)13-28(15-29)19-49)53-44(38)59-25-31-3-1-5-36(41(31)46)37-6-2-4-35(42(37)47)30-9-7-26(8-10-30)20-50-22-33-11-12-39(55)52-33/h1-10,13-16,33-34,50-51,54H,11-12,17,20-25H2,(H,52,55)(H,56,57)/t33-,34-/m0/s1.
What are the key properties of (3S)-4-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]phenyl]methoxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?
(3S)-4-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]phenyl]methoxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 854.19 g/mol, XLogP of 7.57, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]phenyl]methoxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 148624198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).