(2S)-2-[[4-[[2-chloro-3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]-3-hydroxypropanoic acid

C41H46ClN5O6 — CID 162350031

IUPAC(2S)-2-[[4-[[2-chloro-3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]-3-hydroxypropanoic acid
SMILESCc1cc(CN[C@@H](CO)C(=O)O)c(OCc2cncc(C#N)c2)cc1OCc1cccc(-c2cccc3c2CCN3CCCN2CCC(O)CC2)c1Cl
InChIInChI=1S/C41H46ClN5O6/c1-27-17-31(23-45-36(24-48)41(50)51)39(52-25-29-18-28(20-43)21-44-22-29)19-38(27)53-26-30-5-2-7-35(40(30)42)33-6-3-8-37-34(33)11-16-47(37)13-4-12-46-14-9-32(49)10-15-46/h2-3,5-8,17-19,21-22,32,36,45,48-49H,4,9-16,23-26H2,1H3,(H,50,51)/t36-/m0/s1
InChIKeyPAHYKGNLQCBHNY-BHVANESWSA-N
MW740.30 g/mol
LogP5.48
Rot. Bonds16

About (2S)-2-[[4-[[2-chloro-3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]-3-hydroxypropanoic acid

(2S)-2-[[4-[[2-chloro-3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 162350031) has the molecular formula C41H46ClN5O6 and a molecular weight of 740.30 g/mol. Its IUPAC name is (2S)-2-[[4-[[2-chloro-3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[2-chloro-3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]-3-hydroxypropanoic acid
PubChem CID162350031
Molecular FormulaC41H46ClN5O6
Molecular Weight740.30 g/mol
Exact Mass739.31
IUPAC Name(2S)-2-[[4-[[2-chloro-3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]-3-hydroxypropanoic acid
SMILESCc1cc(CN[C@@H](CO)C(=O)O)c(OCc2cncc(C#N)c2)cc1OCc1cccc(-c2cccc3c2CCN3CCCN2CCC(O)CC2)c1Cl
InChIInChI=1S/C41H46ClN5O6/c1-27-17-31(23-45-36(24-48)41(50)51)39(52-25-29-18-28(20-43)21-44-22-29)19-38(27)53-26-30-5-2-7-35(40(30)42)33-6-3-8-37-34(33)11-16-47(37)13-4-12-46-14-9-32(49)10-15-46/h2-3,5-8,17-19,21-22,32,36,45,48-49H,4,9-16,23-26H2,1H3,(H,50,51)/t36-/m0/s1
InChIKeyPAHYKGNLQCBHNY-BHVANESWSA-N
XLogP5.48
TPSA151.41 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.30
LogP ≤ 55.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[4-[[2-chloro-3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]-3-hydroxypropanoic acid with MolForge

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Related Compounds

2-[[5-chloro-4-[[2-chloro-3-[1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 175572126
1-[3-[4-[3-[[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-chlorophenyl]-2,3-dihydroindol-1-yl]propyl]-4-hydroxypiperidine-4-carboxylic acid
CID 175572247
2-[[4-[[2-bromo-3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 175572215
(2S)-2-[[4-[[2-bromo-3-[1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]-5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-hydroxypropanoic acid
CID 162350010
2-[[5-chloro-4-[[3-[2-cyano-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 155050947
(2S)-2-[[4-[[2-bromo-3-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]indazol-4-yl]phenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 164820733
5-[[4-chloro-5-[[3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 129019956
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
(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]pyrazolo[5,4-c]pyridin-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid
CID 154684963
(2S)-2-[[4-[[2-bromo-3-[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]indazol-4-yl]phenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 164820694
(2S,3R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid
CID 137459192
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[2-chloro-3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[4-[[2-chloro-3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]-3-hydroxypropanoic acid (CID 162350031) is (2S)-2-[[4-[[2-chloro-3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[2-chloro-3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[4-[[2-chloro-3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]-3-hydroxypropanoic acid is Cc1cc(CN[C@@H](CO)C(=O)O)c(OCc2cncc(C#N)c2)cc1OCc1cccc(-c2cccc3c2CCN3CCCN2CCC(O)CC2)c1Cl.
What is the InChIKey of (2S)-2-[[4-[[2-chloro-3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]-3-hydroxypropanoic acid?
The InChIKey is PAHYKGNLQCBHNY-BHVANESWSA-N. The full InChI is InChI=1S/C41H46ClN5O6/c1-27-17-31(23-45-36(24-48)41(50)51)39(52-25-29-18-28(20-43)21-44-22-29)19-38(27)53-26-30-5-2-7-35(40(30)42)33-6-3-8-37-34(33)11-16-47(37)13-4-12-46-14-9-32(49)10-15-46/h2-3,5-8,17-19,21-22,32,36,45,48-49H,4,9-16,23-26H2,1H3,(H,50,51)/t36-/m0/s1.
What are the key properties of (2S)-2-[[4-[[2-chloro-3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]-3-hydroxypropanoic acid?
(2S)-2-[[4-[[2-chloro-3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 740.30 g/mol, XLogP of 5.48, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[2-chloro-3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 162350031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).