(2S)-1-[[4-[[3-[3-[5-[[(3R)-3-carboxypyrrolidin-1-yl]methyl]-7-chloro-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid

C48H45Cl2N5O7 — CID 135147833

IUPAC(2S)-1-[[4-[[3-[3-[5-[[(3R)-3-carboxypyrrolidin-1-yl]methyl]-7-chloro-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(Cl)c3o2)c1C
InChIInChI=1S/C48H45Cl2N5O7/c1-28-34(27-61-44-19-43(60-26-32-15-31(20-51)21-52-22-32)35(18-39(44)49)25-55-13-4-3-11-42(55)48(58)59)7-5-8-36(28)37-9-6-10-38(29(37)2)46-53-41-17-30(16-40(50)45(41)62-46)23-54-14-12-33(24-54)47(56)57/h5-10,15-19,21-22,33,42H,3-4,11-14,23-27H2,1-2H3,(H,56,57)(H,58,59)/t33-,42+/m1/s1
InChIKeyGBRIGZRDFCLLRD-YOOWCYLZSA-N
MW874.82 g/mol
LogP9.86
Rot. Bonds14

About (2S)-1-[[4-[[3-[3-[5-[[(3R)-3-carboxypyrrolidin-1-yl]methyl]-7-chloro-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[4-[[3-[3-[5-[[(3R)-3-carboxypyrrolidin-1-yl]methyl]-7-chloro-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 135147833) has the molecular formula C48H45Cl2N5O7 and a molecular weight of 874.82 g/mol. Its IUPAC name is (2S)-1-[[4-[[3-[3-[5-[[(3R)-3-carboxypyrrolidin-1-yl]methyl]-7-chloro-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[4-[[3-[3-[5-[[(3R)-3-carboxypyrrolidin-1-yl]methyl]-7-chloro-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
PubChem CID135147833
Molecular FormulaC48H45Cl2N5O7
Molecular Weight874.82 g/mol
Exact Mass873.27
IUPAC Name(2S)-1-[[4-[[3-[3-[5-[[(3R)-3-carboxypyrrolidin-1-yl]methyl]-7-chloro-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(Cl)c3o2)c1C
InChIInChI=1S/C48H45Cl2N5O7/c1-28-34(27-61-44-19-43(60-26-32-15-31(20-51)21-52-22-32)35(18-39(44)49)25-55-13-4-3-11-42(55)48(58)59)7-5-8-36(28)37-9-6-10-38(29(37)2)46-53-41-17-30(16-40(50)45(41)62-46)23-54-14-12-33(24-54)47(56)57/h5-10,15-19,21-22,33,42H,3-4,11-14,23-27H2,1-2H3,(H,56,57)(H,58,59)/t33-,42+/m1/s1
InChIKeyGBRIGZRDFCLLRD-YOOWCYLZSA-N
XLogP9.86
TPSA162.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.82
LogP ≤ 59.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2S)-1-[[4-[[3-[3-[5-[[(3R)-3-carboxypyrrolidin-1-yl]methyl]-7-chloro-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-[[3-[3-[5-[[(3R)-3-carboxypyrrolidin-1-yl]methyl]-7-chloro-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[4-[[3-[3-[5-[[(3R)-3-carboxypyrrolidin-1-yl]methyl]-7-chloro-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid (CID 135147833) is (2S)-1-[[4-[[3-[3-[5-[[(3R)-3-carboxypyrrolidin-1-yl]methyl]-7-chloro-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[4-[[3-[3-[5-[[(3R)-3-carboxypyrrolidin-1-yl]methyl]-7-chloro-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[4-[[3-[3-[5-[[(3R)-3-carboxypyrrolidin-1-yl]methyl]-7-chloro-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(Cl)c3o2)c1C.
What is the InChIKey of (2S)-1-[[4-[[3-[3-[5-[[(3R)-3-carboxypyrrolidin-1-yl]methyl]-7-chloro-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is GBRIGZRDFCLLRD-YOOWCYLZSA-N. The full InChI is InChI=1S/C48H45Cl2N5O7/c1-28-34(27-61-44-19-43(60-26-32-15-31(20-51)21-52-22-32)35(18-39(44)49)25-55-13-4-3-11-42(55)48(58)59)7-5-8-36(28)37-9-6-10-38(29(37)2)46-53-41-17-30(16-40(50)45(41)62-46)23-54-14-12-33(24-54)47(56)57/h5-10,15-19,21-22,33,42H,3-4,11-14,23-27H2,1-2H3,(H,56,57)(H,58,59)/t33-,42+/m1/s1.
What are the key properties of (2S)-1-[[4-[[3-[3-[5-[[(3R)-3-carboxypyrrolidin-1-yl]methyl]-7-chloro-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[4-[[3-[3-[5-[[(3R)-3-carboxypyrrolidin-1-yl]methyl]-7-chloro-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 874.82 g/mol, XLogP of 9.86, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-[[3-[3-[5-[[(3R)-3-carboxypyrrolidin-1-yl]methyl]-7-chloro-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 135147833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).