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

C40H40ClN5O5 — CID 135183634

IUPAC(2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-(1-methylpyrrolidin-3-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1ccc2oc(C3CCN(C)C3)nc2c1
InChIInChI=1S/C40H40ClN5O5/c1-25-30(6-5-7-32(25)28-9-10-36-34(16-28)44-39(51-36)29-11-13-45(2)21-29)24-50-38-17-37(49-23-27-14-26(18-42)19-43-20-27)31(15-33(38)41)22-46-12-4-3-8-35(46)40(47)48/h5-7,9-10,14-17,19-20,29,35H,3-4,8,11-13,21-24H2,1-2H3,(H,47,48)/t29?,35-/m0/s1
InChIKeyNNYHBMWJWIMLLK-KEPYVBBOSA-N
MW706.24 g/mol
LogP7.74
Rot. Bonds11

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

(2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-(1-methylpyrrolidin-3-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 135183634) has the molecular formula C40H40ClN5O5 and a molecular weight of 706.24 g/mol. Its IUPAC name is (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-(1-methylpyrrolidin-3-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-(1-methylpyrrolidin-3-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
PubChem CID135183634
Molecular FormulaC40H40ClN5O5
Molecular Weight706.24 g/mol
Exact Mass705.27
IUPAC Name(2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-(1-methylpyrrolidin-3-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1ccc2oc(C3CCN(C)C3)nc2c1
InChIInChI=1S/C40H40ClN5O5/c1-25-30(6-5-7-32(25)28-9-10-36-34(16-28)44-39(51-36)29-11-13-45(2)21-29)24-50-38-17-37(49-23-27-14-26(18-42)19-43-20-27)31(15-33(38)41)22-46-12-4-3-8-35(46)40(47)48/h5-7,9-10,14-17,19-20,29,35H,3-4,8,11-13,21-24H2,1-2H3,(H,47,48)/t29?,35-/m0/s1
InChIKeyNNYHBMWJWIMLLK-KEPYVBBOSA-N
XLogP7.74
TPSA124.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.24
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-(1-methylpyrrolidin-3-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-(1-methylpyrrolidin-3-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (CID 135183634) is (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-(1-methylpyrrolidin-3-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-(1-methylpyrrolidin-3-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-(1-methylpyrrolidin-3-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1ccc2oc(C3CCN(C)C3)nc2c1.
What is the InChIKey of (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-(1-methylpyrrolidin-3-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is NNYHBMWJWIMLLK-KEPYVBBOSA-N. The full InChI is InChI=1S/C40H40ClN5O5/c1-25-30(6-5-7-32(25)28-9-10-36-34(16-28)44-39(51-36)29-11-13-45(2)21-29)24-50-38-17-37(49-23-27-14-26(18-42)19-43-20-27)31(15-33(38)41)22-46-12-4-3-8-35(46)40(47)48/h5-7,9-10,14-17,19-20,29,35H,3-4,8,11-13,21-24H2,1-2H3,(H,47,48)/t29?,35-/m0/s1.
What are the key properties of (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-(1-methylpyrrolidin-3-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-(1-methylpyrrolidin-3-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 706.24 g/mol, XLogP of 7.74, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-(1-methylpyrrolidin-3-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 135183634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).