(3R)-1-[[2-[3-[2-chloro-3-[4-[ethyl-(3-hydroxycyclobutyl)amino]piperidin-1-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

C38H42ClN5O4 — CID 135147960

IUPAC(3R)-1-[[2-[3-[2-chloro-3-[4-[ethyl-(3-hydroxycyclobutyl)amino]piperidin-1-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCCN(C1CCN(c2cccc(-c3cccc(-c4nc5cc(CN6CC[C@@H](C(=O)O)C6)cc(C#N)c5o4)c3C)c2Cl)CC1)C1CC(O)C1
InChIInChI=1S/C38H42ClN5O4/c1-3-44(28-18-29(45)19-28)27-11-14-43(15-12-27)34-9-5-8-32(35(34)39)30-6-4-7-31(23(30)2)37-41-33-17-24(16-26(20-40)36(33)48-37)21-42-13-10-25(22-42)38(46)47/h4-9,16-17,25,27-29,45H,3,10-15,18-19,21-22H2,1-2H3,(H,46,47)/t25-,28?,29?/m1/s1
InChIKeyFZAPFLFQXIZUDS-DYHAMKINSA-N
MW668.24 g/mol
LogP6.72
Rot. Bonds9

About (3R)-1-[[2-[3-[2-chloro-3-[4-[ethyl-(3-hydroxycyclobutyl)amino]piperidin-1-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

(3R)-1-[[2-[3-[2-chloro-3-[4-[ethyl-(3-hydroxycyclobutyl)amino]piperidin-1-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 135147960) has the molecular formula C38H42ClN5O4 and a molecular weight of 668.24 g/mol. Its IUPAC name is (3R)-1-[[2-[3-[2-chloro-3-[4-[ethyl-(3-hydroxycyclobutyl)amino]piperidin-1-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[[2-[3-[2-chloro-3-[4-[ethyl-(3-hydroxycyclobutyl)amino]piperidin-1-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID135147960
Molecular FormulaC38H42ClN5O4
Molecular Weight668.24 g/mol
Exact Mass667.29
IUPAC Name(3R)-1-[[2-[3-[2-chloro-3-[4-[ethyl-(3-hydroxycyclobutyl)amino]piperidin-1-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCCN(C1CCN(c2cccc(-c3cccc(-c4nc5cc(CN6CC[C@@H](C(=O)O)C6)cc(C#N)c5o4)c3C)c2Cl)CC1)C1CC(O)C1
InChIInChI=1S/C38H42ClN5O4/c1-3-44(28-18-29(45)19-28)27-11-14-43(15-12-27)34-9-5-8-32(35(34)39)30-6-4-7-31(23(30)2)37-41-33-17-24(16-26(20-40)36(33)48-37)21-42-13-10-25(22-42)38(46)47/h4-9,16-17,25,27-29,45H,3,10-15,18-19,21-22H2,1-2H3,(H,46,47)/t25-,28?,29?/m1/s1
InChIKeyFZAPFLFQXIZUDS-DYHAMKINSA-N
XLogP6.72
TPSA117.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.24
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-1-[[2-[3-[2-chloro-3-[4-[ethyl-(3-hydroxycyclobutyl)amino]piperidin-1-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[2-[3-[2-chloro-3-[4-[ethyl-(3-hydroxycyclobutyl)amino]piperidin-1-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[[2-[3-[2-chloro-3-[4-[ethyl-(3-hydroxycyclobutyl)amino]piperidin-1-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 135147960) is (3R)-1-[[2-[3-[2-chloro-3-[4-[ethyl-(3-hydroxycyclobutyl)amino]piperidin-1-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[[2-[3-[2-chloro-3-[4-[ethyl-(3-hydroxycyclobutyl)amino]piperidin-1-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[[2-[3-[2-chloro-3-[4-[ethyl-(3-hydroxycyclobutyl)amino]piperidin-1-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is CCN(C1CCN(c2cccc(-c3cccc(-c4nc5cc(CN6CC[C@@H](C(=O)O)C6)cc(C#N)c5o4)c3C)c2Cl)CC1)C1CC(O)C1.
What is the InChIKey of (3R)-1-[[2-[3-[2-chloro-3-[4-[ethyl-(3-hydroxycyclobutyl)amino]piperidin-1-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is FZAPFLFQXIZUDS-DYHAMKINSA-N. The full InChI is InChI=1S/C38H42ClN5O4/c1-3-44(28-18-29(45)19-28)27-11-14-43(15-12-27)34-9-5-8-32(35(34)39)30-6-4-7-31(23(30)2)37-41-33-17-24(16-26(20-40)36(33)48-37)21-42-13-10-25(22-42)38(46)47/h4-9,16-17,25,27-29,45H,3,10-15,18-19,21-22H2,1-2H3,(H,46,47)/t25-,28?,29?/m1/s1.
What are the key properties of (3R)-1-[[2-[3-[2-chloro-3-[4-[ethyl-(3-hydroxycyclobutyl)amino]piperidin-1-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[[2-[3-[2-chloro-3-[4-[ethyl-(3-hydroxycyclobutyl)amino]piperidin-1-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 668.24 g/mol, XLogP of 6.72, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[2-[3-[2-chloro-3-[4-[ethyl-(3-hydroxycyclobutyl)amino]piperidin-1-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 135147960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).