(2S)-1-[[6-[5-(2-chlorophenyl)-1-[[4-methoxy-5-[(oxetan-3-ylamino)methyl]pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxylic acid

C36H40ClN5O6 — CID 175188887

IUPAC(2S)-1-[[6-[5-(2-chlorophenyl)-1-[[4-methoxy-5-[(oxetan-3-ylamino)methyl]pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(=O)NC2(c3ccc(CN4CCC[C@H]4C(=O)O)c(OC)n3)C=CC=C(c3ccccc3Cl)C2C)ncc1CNC1COC1
InChIInChI=1S/C36H40ClN5O6/c1-22-26(27-8-4-5-10-28(27)37)9-6-14-36(22,32-13-12-23(34(40-32)47-3)19-42-15-7-11-30(42)35(44)45)41-33(43)29-16-31(46-2)24(18-39-29)17-38-25-20-48-21-25/h4-6,8-10,12-14,16,18,22,25,30,38H,7,11,15,17,19-21H2,1-3H3,(H,41,43)(H,44,45)/t22?,30-,36?/m0/s1
InChIKeyGLYHOAQESIMESC-BKRZFLMASA-N
MW674.20 g/mol
LogP4.60
Rot. Bonds12

About (2S)-1-[[6-[5-(2-chlorophenyl)-1-[[4-methoxy-5-[(oxetan-3-ylamino)methyl]pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[6-[5-(2-chlorophenyl)-1-[[4-methoxy-5-[(oxetan-3-ylamino)methyl]pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 175188887) has the molecular formula C36H40ClN5O6 and a molecular weight of 674.20 g/mol. Its IUPAC name is (2S)-1-[[6-[5-(2-chlorophenyl)-1-[[4-methoxy-5-[(oxetan-3-ylamino)methyl]pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[6-[5-(2-chlorophenyl)-1-[[4-methoxy-5-[(oxetan-3-ylamino)methyl]pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID175188887
Molecular FormulaC36H40ClN5O6
Molecular Weight674.20 g/mol
Exact Mass673.27
IUPAC Name(2S)-1-[[6-[5-(2-chlorophenyl)-1-[[4-methoxy-5-[(oxetan-3-ylamino)methyl]pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(=O)NC2(c3ccc(CN4CCC[C@H]4C(=O)O)c(OC)n3)C=CC=C(c3ccccc3Cl)C2C)ncc1CNC1COC1
InChIInChI=1S/C36H40ClN5O6/c1-22-26(27-8-4-5-10-28(27)37)9-6-14-36(22,32-13-12-23(34(40-32)47-3)19-42-15-7-11-30(42)35(44)45)41-33(43)29-16-31(46-2)24(18-39-29)17-38-25-20-48-21-25/h4-6,8-10,12-14,16,18,22,25,30,38H,7,11,15,17,19-21H2,1-3H3,(H,41,43)(H,44,45)/t22?,30-,36?/m0/s1
InChIKeyGLYHOAQESIMESC-BKRZFLMASA-N
XLogP4.60
TPSA135.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.20
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S)-1-[[6-[5-(2-chlorophenyl)-1-[[4-methoxy-5-[(oxetan-3-ylamino)methyl]pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-1-[[2-[5-(2-chlorophenyl)-1-[[5-[(2-hydroxypropylamino)methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
CID 175193387
(2S)-1-[[2-[5-(2-chlorophenyl)-1-[[4-cyclopropyl-5-[(2-hydroxypropylamino)methyl]pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
CID 175197556
N-[(6S)-5-(2-chlorophenyl)-1-[5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-6-methylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 175260289
N-[6-chloro-5-(2-chlorophenyl)-1-[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-6-methoxy-2-pyridinyl]cyclohexa-2,4-dien-1-yl]-5-[[[(1R,2S)-2-fluorocyclopropyl]amino]methyl]-4-(methoxymethyl)pyridine-2-carboxamide
CID 175200348
1-[[6-[6-chloro-5-(2-chlorophenyl)-1-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]cyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methyl]-3-methylazetidine-3-carboxylic acid
CID 175260187
(2S)-1-[[2-[5-(2-chlorophenyl)-1-[[5-[(2-fluoroethylamino)methyl]-4-(methoxymethyl)-2-pyridinyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
CID 175186386
1-[[6-[[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chlorophenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid
CID 171490023
(2S)-1-[[8-[[1-[(Z)-2-fluoro-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-methoxyphenyl]ethenyl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid
CID 175404267
(2S)-1-[[6-[(Z)-2-[3-[3-[(Z)-2-[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methoxy-2-pyridinyl]-2-fluoroethenyl]-2-methylphenyl]-2-methylphenyl]-1-fluoroethenyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid
CID 146301661
(2S)-1-[[4-[(Z)-2-[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-1-fluoroethenyl]-2-methoxyphenyl]methyl]piperidine-2-carboxylic acid
CID 146301101
1-[(2-methoxy-4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122036642
1-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]pyrrolidine-2-carboxylic acid
CID 174186974

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-[5-(2-chlorophenyl)-1-[[4-methoxy-5-[(oxetan-3-ylamino)methyl]pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[6-[5-(2-chlorophenyl)-1-[[4-methoxy-5-[(oxetan-3-ylamino)methyl]pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxylic acid (CID 175188887) is (2S)-1-[[6-[5-(2-chlorophenyl)-1-[[4-methoxy-5-[(oxetan-3-ylamino)methyl]pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[6-[5-(2-chlorophenyl)-1-[[4-methoxy-5-[(oxetan-3-ylamino)methyl]pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[6-[5-(2-chlorophenyl)-1-[[4-methoxy-5-[(oxetan-3-ylamino)methyl]pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxylic acid is COc1cc(C(=O)NC2(c3ccc(CN4CCC[C@H]4C(=O)O)c(OC)n3)C=CC=C(c3ccccc3Cl)C2C)ncc1CNC1COC1.
What is the InChIKey of (2S)-1-[[6-[5-(2-chlorophenyl)-1-[[4-methoxy-5-[(oxetan-3-ylamino)methyl]pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GLYHOAQESIMESC-BKRZFLMASA-N. The full InChI is InChI=1S/C36H40ClN5O6/c1-22-26(27-8-4-5-10-28(27)37)9-6-14-36(22,32-13-12-23(34(40-32)47-3)19-42-15-7-11-30(42)35(44)45)41-33(43)29-16-31(46-2)24(18-39-29)17-38-25-20-48-21-25/h4-6,8-10,12-14,16,18,22,25,30,38H,7,11,15,17,19-21H2,1-3H3,(H,41,43)(H,44,45)/t22?,30-,36?/m0/s1.
What are the key properties of (2S)-1-[[6-[5-(2-chlorophenyl)-1-[[4-methoxy-5-[(oxetan-3-ylamino)methyl]pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[6-[5-(2-chlorophenyl)-1-[[4-methoxy-5-[(oxetan-3-ylamino)methyl]pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 674.20 g/mol, XLogP of 4.60, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[6-[5-(2-chlorophenyl)-1-[[4-methoxy-5-[(oxetan-3-ylamino)methyl]pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175188887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).