(2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-(2-oxo-1H-pyridin-4-yl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

C35H42N2O4 — CID 130294306

IUPAC(2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-(2-oxo-1H-pyridin-4-yl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESC[C@H](C(=O)O)[C@H](c1ccc2c(c1)O[C@H](c1ccc(-c3cc[nH]c(=O)c3)c(CN3[C@H](C)CCC[C@@H]3C)c1)CC2)C1CC1
InChIInChI=1S/C35H42N2O4/c1-21-5-4-6-22(2)37(21)20-29-17-27(11-13-30(29)26-15-16-36-33(38)19-26)31-14-12-24-7-10-28(18-32(24)41-31)34(25-8-9-25)23(3)35(39)40/h7,10-11,13,15-19,21-23,25,31,34H,4-6,8-9,12,14,20H2,1-3H3,(H,36,38)(H,39,40)/t21-,22+,23-,31-,34-/m0/s1
InChIKeyKSYMXMSBWKFQNT-XWFZQEPLSA-N
MW554.73 g/mol
LogP7.09
Rot. Bonds8

About (2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-(2-oxo-1H-pyridin-4-yl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

(2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-(2-oxo-1H-pyridin-4-yl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 130294306) has the molecular formula C35H42N2O4 and a molecular weight of 554.73 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-(2-oxo-1H-pyridin-4-yl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-(2-oxo-1H-pyridin-4-yl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
PubChem CID130294306
Molecular FormulaC35H42N2O4
Molecular Weight554.73 g/mol
Exact Mass554.31
IUPAC Name(2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-(2-oxo-1H-pyridin-4-yl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESC[C@H](C(=O)O)[C@H](c1ccc2c(c1)O[C@H](c1ccc(-c3cc[nH]c(=O)c3)c(CN3[C@H](C)CCC[C@@H]3C)c1)CC2)C1CC1
InChIInChI=1S/C35H42N2O4/c1-21-5-4-6-22(2)37(21)20-29-17-27(11-13-30(29)26-15-16-36-33(38)19-26)31-14-12-24-7-10-28(18-32(24)41-31)34(25-8-9-25)23(3)35(39)40/h7,10-11,13,15-19,21-23,25,31,34H,4-6,8-9,12,14,20H2,1-3H3,(H,36,38)(H,39,40)/t21-,22+,23-,31-,34-/m0/s1
InChIKeyKSYMXMSBWKFQNT-XWFZQEPLSA-N
XLogP7.09
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.73
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-(2-oxo-1H-pyridin-4-yl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid with MolForge

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Related Compounds

(2S,3R)-3-cyclopropyl-3-[2-[3-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 130288729
(2S)-3-cyclopropyl-3-[(2S)-2-[3-[[(2R,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 130294389
(2S,3R)-3-cyclopropyl-3-[2-[3-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate
CID 140801093
(2S,3R)-3-cyclopropyl-3-[2-[3-[[(2R,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate
CID 140801099
3-[(2S)-2-[3-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
CID 145016186
(2S,3R)-3-cyclopropyl-3-[(2S)-2-[4-(2-methoxy-4-pyridinyl)-3-[[(2S)-2-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 118899722
(2S)-3-cyclopropyl-3-[(2S)-2-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 130294324
(2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(2-methylazetidin-1-yl)methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 130294505
(2S)-3-[(2S)-2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
CID 130294400
(2S,3R)-3-cyclopropyl-3-[2-[2-[[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 130294262
(2S)-3-[(2S)-2-[3-[[tert-butyl(ethyl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
CID 130294252
(2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 130288333

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-(2-oxo-1H-pyridin-4-yl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The IUPAC name of (2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-(2-oxo-1H-pyridin-4-yl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 130294306) is (2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-(2-oxo-1H-pyridin-4-yl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.
What is the SMILES notation for (2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-(2-oxo-1H-pyridin-4-yl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The canonical SMILES for (2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-(2-oxo-1H-pyridin-4-yl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is C[C@H](C(=O)O)[C@H](c1ccc2c(c1)O[C@H](c1ccc(-c3cc[nH]c(=O)c3)c(CN3[C@H](C)CCC[C@@H]3C)c1)CC2)C1CC1.
What is the InChIKey of (2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-(2-oxo-1H-pyridin-4-yl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The InChIKey is KSYMXMSBWKFQNT-XWFZQEPLSA-N. The full InChI is InChI=1S/C35H42N2O4/c1-21-5-4-6-22(2)37(21)20-29-17-27(11-13-30(29)26-15-16-36-33(38)19-26)31-14-12-24-7-10-28(18-32(24)41-31)34(25-8-9-25)23(3)35(39)40/h7,10-11,13,15-19,21-23,25,31,34H,4-6,8-9,12,14,20H2,1-3H3,(H,36,38)(H,39,40)/t21-,22+,23-,31-,34-/m0/s1.
What are the key properties of (2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-(2-oxo-1H-pyridin-4-yl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
(2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-(2-oxo-1H-pyridin-4-yl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 554.73 g/mol, XLogP of 7.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-(2-oxo-1H-pyridin-4-yl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 130294306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).