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

C36H38ClN5O4 — CID 135147967

IUPAC(3R)-1-[[2-[3-[2-chloro-3-[4-[(3-hydroxycyclobutyl)amino]piperidin-1-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(C#N)c3o2)cccc1-c1cccc(N2CCC(NC3CC(O)C3)CC2)c1Cl
InChIInChI=1S/C36H38ClN5O4/c1-21-28(30-6-3-7-32(33(30)37)42-12-9-25(10-13-42)39-26-16-27(43)17-26)4-2-5-29(21)35-40-31-15-22(14-24(18-38)34(31)46-35)19-41-11-8-23(20-41)36(44)45/h2-7,14-15,23,25-27,39,43H,8-13,16-17,19-20H2,1H3,(H,44,45)/t23-,26?,27?/m1/s1
InChIKeyCQZCXQAJIIYLPT-OMXGPXTPSA-N
MW640.18 g/mol
LogP5.98
Rot. Bonds8

About (3R)-1-[[2-[3-[2-chloro-3-[4-[(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-[(3-hydroxycyclobutyl)amino]piperidin-1-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 135147967) has the molecular formula C36H38ClN5O4 and a molecular weight of 640.18 g/mol. Its IUPAC name is (3R)-1-[[2-[3-[2-chloro-3-[4-[(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-[(3-hydroxycyclobutyl)amino]piperidin-1-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID135147967
Molecular FormulaC36H38ClN5O4
Molecular Weight640.18 g/mol
Exact Mass639.26
IUPAC Name(3R)-1-[[2-[3-[2-chloro-3-[4-[(3-hydroxycyclobutyl)amino]piperidin-1-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(C#N)c3o2)cccc1-c1cccc(N2CCC(NC3CC(O)C3)CC2)c1Cl
InChIInChI=1S/C36H38ClN5O4/c1-21-28(30-6-3-7-32(33(30)37)42-12-9-25(10-13-42)39-26-16-27(43)17-26)4-2-5-29(21)35-40-31-15-22(14-24(18-38)34(31)46-35)19-41-11-8-23(20-41)36(44)45/h2-7,14-15,23,25-27,39,43H,8-13,16-17,19-20H2,1H3,(H,44,45)/t23-,26?,27?/m1/s1
InChIKeyCQZCXQAJIIYLPT-OMXGPXTPSA-N
XLogP5.98
TPSA125.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.18
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3R)-1-[[2-[3-[2-chloro-3-[4-[(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-[(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-[(3-hydroxycyclobutyl)amino]piperidin-1-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 135147967) is (3R)-1-[[2-[3-[2-chloro-3-[4-[(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-[(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-[(3-hydroxycyclobutyl)amino]piperidin-1-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is Cc1c(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(C#N)c3o2)cccc1-c1cccc(N2CCC(NC3CC(O)C3)CC2)c1Cl.
What is the InChIKey of (3R)-1-[[2-[3-[2-chloro-3-[4-[(3-hydroxycyclobutyl)amino]piperidin-1-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is CQZCXQAJIIYLPT-OMXGPXTPSA-N. The full InChI is InChI=1S/C36H38ClN5O4/c1-21-28(30-6-3-7-32(33(30)37)42-12-9-25(10-13-42)39-26-16-27(43)17-26)4-2-5-29(21)35-40-31-15-22(14-24(18-38)34(31)46-35)19-41-11-8-23(20-41)36(44)45/h2-7,14-15,23,25-27,39,43H,8-13,16-17,19-20H2,1H3,(H,44,45)/t23-,26?,27?/m1/s1.
What are the key properties of (3R)-1-[[2-[3-[2-chloro-3-[4-[(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-[(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 640.18 g/mol, XLogP of 5.98, 8 rotatable bonds, 3 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-[(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 135147967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).