3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid

C48H47N5O6 — CID 160925246

IUPAC3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid
SMILESCc1ccc(-c2cc(C(=O)NCc3ccc(C)nc3)cc(C(=O)N3CC[C@H](O)C3)c2)cc1.Cc1ccc(-c2cc(C(=O)O)cc(C(=O)NCc3ccc(C)nc3)c2)cc1
InChIInChI=1S/C26H27N3O3.C22H20N2O3/c1-17-3-7-20(8-4-17)21-11-22(25(31)28-15-19-6-5-18(2)27-14-19)13-23(12-21)26(32)29-10-9-24(30)16-29;1-14-3-7-17(8-4-14)18-9-19(11-20(10-18)22(26)27)21(25)24-13-16-6-5-15(2)23-12-16/h3-8,11-14,24,30H,9-10,15-16H2,1-2H3,(H,28,31);3-12H,13H2,1-2H3,(H,24,25)(H,26,27)/t24-;/m0./s1
InChIKeySSNZDPKMOVDGET-JIDHJSLPSA-N
MW789.93 g/mol
LogP7.50
Rot. Bonds10

About 3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid

3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid (PubChem CID 160925246) has the molecular formula C48H47N5O6 and a molecular weight of 789.93 g/mol. Its IUPAC name is 3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid
PubChem CID160925246
Molecular FormulaC48H47N5O6
Molecular Weight789.93 g/mol
Exact Mass789.35
IUPAC Name3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid
SMILESCc1ccc(-c2cc(C(=O)NCc3ccc(C)nc3)cc(C(=O)N3CC[C@H](O)C3)c2)cc1.Cc1ccc(-c2cc(C(=O)O)cc(C(=O)NCc3ccc(C)nc3)c2)cc1
InChIInChI=1S/C26H27N3O3.C22H20N2O3/c1-17-3-7-20(8-4-17)21-11-22(25(31)28-15-19-6-5-18(2)27-14-19)13-23(12-21)26(32)29-10-9-24(30)16-29;1-14-3-7-17(8-4-14)18-9-19(11-20(10-18)22(26)27)21(25)24-13-16-6-5-15(2)23-12-16/h3-8,11-14,24,30H,9-10,15-16H2,1-2H3,(H,28,31);3-12H,13H2,1-2H3,(H,24,25)(H,26,27)/t24-;/m0./s1
InChIKeySSNZDPKMOVDGET-JIDHJSLPSA-N
XLogP7.50
TPSA161.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.93
LogP ≤ 57.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

3-pyridylmethyl N-[(1S,2S,4S)-1-benzyl-2-hydroxy-5-phenyl-4-[[2-(2-pyridylmethoxycarbonylamino)benzoyl]amino]pentyl]carbamate
CID 471272
(R)-Phenyl[(2R,5S)-5-(4-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]carbonyl}benzyl)pyrrolidin-2-yl]methanol
CID 67972431
Hydroxylethylamine scaffold 96
CID 6539340
3-pyridylmethyl N-[2-[[(1S,2S,4S)-1-benzyl-2-hydroxy-5-phenyl-4-[[2-(3-pyridylmethoxycarbonylamino)benzoyl]amino]pentyl]carbamoyl]phenyl]carbamate
CID 468438
N-(2-hydroxy-2-naphthalen-2-ylethyl)-6-phenyl-5-pyridin-4-ylpyridine-3-carboxamide
CID 172434993
4-{(2R,4S)-1-(3,5-Dimethyl-benzoyl)-4-[(quinolin-4-ylmethyl)-amino]-piperidin-2-ylmethyl}-benzoic acid
CID 44333527
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-2-ylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 58998794
1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 59167936
1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-phenyl-2-pyridinyl)propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 59167975
1-N-[(2S)-3-(3,5-difluorophenyl)-1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 59168016
1-N-[(1S,2S)-1-(4-benzyl-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 59168042
3-[[Methyl-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-2-yl]phenyl]carbamoyl]benzoyl]amino]methyl]benzoic acid
CID 66587941

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid?
The IUPAC name of 3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid (CID 160925246) is 3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid.
What is the SMILES notation for 3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid?
The canonical SMILES for 3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid is Cc1ccc(-c2cc(C(=O)NCc3ccc(C)nc3)cc(C(=O)N3CC[C@H](O)C3)c2)cc1.Cc1ccc(-c2cc(C(=O)O)cc(C(=O)NCc3ccc(C)nc3)c2)cc1.
What is the InChIKey of 3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid?
The InChIKey is SSNZDPKMOVDGET-JIDHJSLPSA-N. The full InChI is InChI=1S/C26H27N3O3.C22H20N2O3/c1-17-3-7-20(8-4-17)21-11-22(25(31)28-15-19-6-5-18(2)27-14-19)13-23(12-21)26(32)29-10-9-24(30)16-29;1-14-3-7-17(8-4-14)18-9-19(11-20(10-18)22(26)27)21(25)24-13-16-6-5-15(2)23-12-16/h3-8,11-14,24,30H,9-10,15-16H2,1-2H3,(H,28,31);3-12H,13H2,1-2H3,(H,24,25)(H,26,27)/t24-;/m0./s1.
What are the key properties of 3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid?
3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid has a molecular weight of 789.93 g/mol, XLogP of 7.50, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid is sourced from PubChem (CID 160925246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).