propan-2-yl (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoate

C31H34ClN3O5 — CID 174164077

IUPACpropan-2-yl (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoate
SMILESCc1cccc2c1CC[C@@H]2Oc1cc(OCc2cncc(C#N)c2)c(CN[C@@](C)(CO)C(=O)OC(C)C)cc1Cl
InChIInChI=1S/C31H34ClN3O5/c1-19(2)39-30(37)31(4,18-36)35-16-23-11-26(32)29(40-27-9-8-24-20(3)6-5-7-25(24)27)12-28(23)38-17-22-10-21(13-33)14-34-15-22/h5-7,10-12,14-15,19,27,35-36H,8-9,16-18H2,1-4H3/t27-,31-/m0/s1
InChIKeyMLRMLIKRIWEKPX-DHIFEGFHSA-N
MW564.08 g/mol
LogP5.35
Rot. Bonds11

About propan-2-yl (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoate

propan-2-yl (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoate (PubChem CID 174164077) has the molecular formula C31H34ClN3O5 and a molecular weight of 564.08 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoate
PubChem CID174164077
Molecular FormulaC31H34ClN3O5
Molecular Weight564.08 g/mol
Exact Mass563.22
IUPAC Namepropan-2-yl (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoate
SMILESCc1cccc2c1CC[C@@H]2Oc1cc(OCc2cncc(C#N)c2)c(CN[C@@](C)(CO)C(=O)OC(C)C)cc1Cl
InChIInChI=1S/C31H34ClN3O5/c1-19(2)39-30(37)31(4,18-36)35-16-23-11-26(32)29(40-27-9-8-24-20(3)6-5-7-25(24)27)12-28(23)38-17-22-10-21(13-33)14-34-15-22/h5-7,10-12,14-15,19,27,35-36H,8-9,16-18H2,1-4H3/t27-,31-/m0/s1
InChIKeyMLRMLIKRIWEKPX-DHIFEGFHSA-N
XLogP5.35
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.08
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze propan-2-yl (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoate
CID 170661256
2-[[4-[[(1S)-4-[(1S)-1-[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 174163678
2-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 138616681
5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 158433498
5-[[4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2R,3R)-2-hydroxypentan-3-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 158433495
(2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 134165109
5-[[4-chloro-5-[[(1S)-4-(3-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 161260644
2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-[2-(hydroxymethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 145431520
2-[[5-chloro-4-[[(1S)-4-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxy-2-methylbutanoic acid
CID 138616975
4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-phenyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid
CID 175236473
4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(4-phenyl-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]methylamino]-3-hydroxybutanoic acid
CID 175236545
5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(3-hydroxypentan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 159371683

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoate?
The IUPAC name of propan-2-yl (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoate (CID 174164077) is propan-2-yl (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoate is Cc1cccc2c1CC[C@@H]2Oc1cc(OCc2cncc(C#N)c2)c(CN[C@@](C)(CO)C(=O)OC(C)C)cc1Cl.
What is the InChIKey of propan-2-yl (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoate?
The InChIKey is MLRMLIKRIWEKPX-DHIFEGFHSA-N. The full InChI is InChI=1S/C31H34ClN3O5/c1-19(2)39-30(37)31(4,18-36)35-16-23-11-26(32)29(40-27-9-8-24-20(3)6-5-7-25(24)27)12-28(23)38-17-22-10-21(13-33)14-34-15-22/h5-7,10-12,14-15,19,27,35-36H,8-9,16-18H2,1-4H3/t27-,31-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoate?
propan-2-yl (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoate has a molecular weight of 564.08 g/mol, XLogP of 5.35, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoate is sourced from PubChem (CID 174164077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).