(2S,4S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[6,6-dimethyl-1-(morpholine-4-carbonyl)-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid

C39H41ClN4O7 — CID 175341238

IUPAC(2S,4S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[6,6-dimethyl-1-(morpholine-4-carbonyl)-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC1(C)C(c2ccccc2)=CC=CC1(COc1cc(OCc2cncc(C#N)c2)c(CN2C[C@@H](O)C[C@H]2C(=O)O)cc1Cl)C(=O)N1CCOCC1
InChIInChI=1S/C39H41ClN4O7/c1-38(2)31(28-7-4-3-5-8-28)9-6-10-39(38,37(48)43-11-13-49-14-12-43)25-51-35-18-34(50-24-27-15-26(19-41)20-42-21-27)29(16-32(35)40)22-44-23-30(45)17-33(44)36(46)47/h3-10,15-16,18,20-21,30,33,45H,11-14,17,22-25H2,1-2H3,(H,46,47)/t30-,33-,39?/m0/s1
InChIKeyYEOODCLYOHVOPW-NBSZLRCWSA-N
MW713.23 g/mol
LogP5.11
Rot. Bonds11

About (2S,4S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[6,6-dimethyl-1-(morpholine-4-carbonyl)-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[6,6-dimethyl-1-(morpholine-4-carbonyl)-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 175341238) has the molecular formula C39H41ClN4O7 and a molecular weight of 713.23 g/mol. Its IUPAC name is (2S,4S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[6,6-dimethyl-1-(morpholine-4-carbonyl)-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[6,6-dimethyl-1-(morpholine-4-carbonyl)-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID175341238
Molecular FormulaC39H41ClN4O7
Molecular Weight713.23 g/mol
Exact Mass712.27
IUPAC Name(2S,4S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[6,6-dimethyl-1-(morpholine-4-carbonyl)-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC1(C)C(c2ccccc2)=CC=CC1(COc1cc(OCc2cncc(C#N)c2)c(CN2C[C@@H](O)C[C@H]2C(=O)O)cc1Cl)C(=O)N1CCOCC1
InChIInChI=1S/C39H41ClN4O7/c1-38(2)31(28-7-4-3-5-8-28)9-6-10-39(38,37(48)43-11-13-49-14-12-43)25-51-35-18-34(50-24-27-15-26(19-41)20-42-21-27)29(16-32(35)40)22-44-23-30(45)17-33(44)36(46)47/h3-10,15-16,18,20-21,30,33,45H,11-14,17,22-25H2,1-2H3,(H,46,47)/t30-,33-,39?/m0/s1
InChIKeyYEOODCLYOHVOPW-NBSZLRCWSA-N
XLogP5.11
TPSA145.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.23
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S,4S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[6,6-dimethyl-1-(morpholine-4-carbonyl)-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[6,6-dimethyl-1-(morpholine-4-carbonyl)-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[6,6-dimethyl-1-(morpholine-4-carbonyl)-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 175341238) is (2S,4S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[6,6-dimethyl-1-(morpholine-4-carbonyl)-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[6,6-dimethyl-1-(morpholine-4-carbonyl)-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[6,6-dimethyl-1-(morpholine-4-carbonyl)-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid is CC1(C)C(c2ccccc2)=CC=CC1(COc1cc(OCc2cncc(C#N)c2)c(CN2C[C@@H](O)C[C@H]2C(=O)O)cc1Cl)C(=O)N1CCOCC1.
What is the InChIKey of (2S,4S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[6,6-dimethyl-1-(morpholine-4-carbonyl)-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is YEOODCLYOHVOPW-NBSZLRCWSA-N. The full InChI is InChI=1S/C39H41ClN4O7/c1-38(2)31(28-7-4-3-5-8-28)9-6-10-39(38,37(48)43-11-13-49-14-12-43)25-51-35-18-34(50-24-27-15-26(19-41)20-42-21-27)29(16-32(35)40)22-44-23-30(45)17-33(44)36(46)47/h3-10,15-16,18,20-21,30,33,45H,11-14,17,22-25H2,1-2H3,(H,46,47)/t30-,33-,39?/m0/s1.
What are the key properties of (2S,4S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[6,6-dimethyl-1-(morpholine-4-carbonyl)-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[6,6-dimethyl-1-(morpholine-4-carbonyl)-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 713.23 g/mol, XLogP of 5.11, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[6,6-dimethyl-1-(morpholine-4-carbonyl)-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175341238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).