(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[1-[2-hydroxyethyl(methyl)amino]-2,3-dihydro-1H-inden-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

C45H47ClN4O6 — CID 135361138

IUPAC(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[1-[2-hydroxyethyl(methyl)amino]-2,3-dihydro-1H-inden-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(CN[C@@](C)(CO)C(=O)O)cc2Cl)cccc1-c1cccc(-c2ccc3c(c2)CCC3N(C)CCO)c1C
InChIInChI=1S/C45H47ClN4O6/c1-28-34(7-5-9-37(28)38-10-6-8-36(29(38)2)32-11-13-39-33(18-32)12-14-41(39)50(4)15-16-51)26-56-43-20-42(55-25-31-17-30(21-47)22-48-23-31)35(19-40(43)46)24-49-45(3,27-52)44(53)54/h5-11,13,17-20,22-23,41,49,51-52H,12,14-16,24-27H2,1-4H3,(H,53,54)/t41?,45-/m0/s1
InChIKeyBGHGVIJYXFXYOI-KGRMDFAASA-N
MW775.35 g/mol
LogP7.55
Rot. Bonds16

About (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[1-[2-hydroxyethyl(methyl)amino]-2,3-dihydro-1H-inden-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[1-[2-hydroxyethyl(methyl)amino]-2,3-dihydro-1H-inden-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 135361138) has the molecular formula C45H47ClN4O6 and a molecular weight of 775.35 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[1-[2-hydroxyethyl(methyl)amino]-2,3-dihydro-1H-inden-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[1-[2-hydroxyethyl(methyl)amino]-2,3-dihydro-1H-inden-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
PubChem CID135361138
Molecular FormulaC45H47ClN4O6
Molecular Weight775.35 g/mol
Exact Mass774.32
IUPAC Name(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[1-[2-hydroxyethyl(methyl)amino]-2,3-dihydro-1H-inden-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(CN[C@@](C)(CO)C(=O)O)cc2Cl)cccc1-c1cccc(-c2ccc3c(c2)CCC3N(C)CCO)c1C
InChIInChI=1S/C45H47ClN4O6/c1-28-34(7-5-9-37(28)38-10-6-8-36(29(38)2)32-11-13-39-33(18-32)12-14-41(39)50(4)15-16-51)26-56-43-20-42(55-25-31-17-30(21-47)22-48-23-31)35(19-40(43)46)24-49-45(3,27-52)44(53)54/h5-11,13,17-20,22-23,41,49,51-52H,12,14-16,24-27H2,1-4H3,(H,53,54)/t41?,45-/m0/s1
InChIKeyBGHGVIJYXFXYOI-KGRMDFAASA-N
XLogP7.55
TPSA148.17 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.35
LogP ≤ 57.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[1-[2-hydroxyethyl(methyl)amino]-2,3-dihydro-1H-inden-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid with MolForge

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Related Compounds

2-[[4-[[3-[3-[3-(aminomethyl)-4-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 166802938
(2S)-2-[[4-[[3-[2-bromo-3-[4-[(dimethylamino)methyl]phenyl]phenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 142460006
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
2-[[5-chloro-4-[[3-[2-chloro-3-[4-[(dimethylamino)methyl]phenyl]-5-fluorophenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 167160328
2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[1-[2-(dimethylamino)ethyl]-2-oxoquinoxalin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 166802627
(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 129020721
5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[2-methyl-3-[2-methyl-3-(1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-5-yl)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
CID 167160174
(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[[2-(1H-imidazol-5-yl)ethylamino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 135361728
(3R)-6-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[1-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid
CID 158703664
2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 155050934
(2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 129020172
(2R)-2-[[5-chloro-4-[[3-[2-chloro-3-[3-[3-(dimethylamino)azetidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 129020156

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[1-[2-hydroxyethyl(methyl)amino]-2,3-dihydro-1H-inden-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The IUPAC name of (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[1-[2-hydroxyethyl(methyl)amino]-2,3-dihydro-1H-inden-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 135361138) is (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[1-[2-hydroxyethyl(methyl)amino]-2,3-dihydro-1H-inden-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[1-[2-hydroxyethyl(methyl)amino]-2,3-dihydro-1H-inden-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The canonical SMILES for (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[1-[2-hydroxyethyl(methyl)amino]-2,3-dihydro-1H-inden-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN[C@@](C)(CO)C(=O)O)cc2Cl)cccc1-c1cccc(-c2ccc3c(c2)CCC3N(C)CCO)c1C.
What is the InChIKey of (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[1-[2-hydroxyethyl(methyl)amino]-2,3-dihydro-1H-inden-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The InChIKey is BGHGVIJYXFXYOI-KGRMDFAASA-N. The full InChI is InChI=1S/C45H47ClN4O6/c1-28-34(7-5-9-37(28)38-10-6-8-36(29(38)2)32-11-13-39-33(18-32)12-14-41(39)50(4)15-16-51)26-56-43-20-42(55-25-31-17-30(21-47)22-48-23-31)35(19-40(43)46)24-49-45(3,27-52)44(53)54/h5-11,13,17-20,22-23,41,49,51-52H,12,14-16,24-27H2,1-4H3,(H,53,54)/t41?,45-/m0/s1.
What are the key properties of (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[1-[2-hydroxyethyl(methyl)amino]-2,3-dihydro-1H-inden-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[1-[2-hydroxyethyl(methyl)amino]-2,3-dihydro-1H-inden-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 775.35 g/mol, XLogP of 7.55, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[1-[2-hydroxyethyl(methyl)amino]-2,3-dihydro-1H-inden-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 135361138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).