methyl 5-[[[4-[[5-[hydroxy(phenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate

C33H39N3O6 — CID 123176542

IUPACmethyl 5-[[[4-[[5-[hydroxy(phenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(CN(C)C(=O)c2ccc(CC3CCC(C(O)c4ccccc4)N3C(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C33H39N3O6/c1-33(2,3)42-32(40)36-27(15-16-28(36)29(37)24-9-7-6-8-10-24)18-22-11-13-25(14-12-22)30(38)35(4)21-23-17-26(20-34-19-23)31(39)41-5/h6-14,17,19-20,27-29,37H,15-16,18,21H2,1-5H3
InChIKeyORIHSLDIRGDWFG-UHFFFAOYSA-N
MW573.69 g/mol
LogP5.18
Rot. Bonds8

About methyl 5-[[[4-[[5-[hydroxy(phenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate

methyl 5-[[[4-[[5-[hydroxy(phenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate (PubChem CID 123176542) has the molecular formula C33H39N3O6 and a molecular weight of 573.69 g/mol. Its IUPAC name is methyl 5-[[[4-[[5-[hydroxy(phenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[4-[[5-[hydroxy(phenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate
PubChem CID123176542
Molecular FormulaC33H39N3O6
Molecular Weight573.69 g/mol
Exact Mass573.28
IUPAC Namemethyl 5-[[[4-[[5-[hydroxy(phenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(CN(C)C(=O)c2ccc(CC3CCC(C(O)c4ccccc4)N3C(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C33H39N3O6/c1-33(2,3)42-32(40)36-27(15-16-28(36)29(37)24-9-7-6-8-10-24)18-22-11-13-25(14-12-22)30(38)35(4)21-23-17-26(20-34-19-23)31(39)41-5/h6-14,17,19-20,27-29,37H,15-16,18,21H2,1-5H3
InChIKeyORIHSLDIRGDWFG-UHFFFAOYSA-N
XLogP5.18
TPSA109.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.69
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-[[[4-[[5-[hydroxy(phenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate with MolForge

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Related Compounds

6-(4-((S)-1-((S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl)ethyl)phenyl)nicotinamide
CID 58109674
methyl 5-[2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]pyridine-3-carboxylate
CID 168273367
US10112899, Example 236
CID 118648359
US10112899, Example 260
CID 118648442
US10112899, Example 268
CID 118648508
US10947215, Example 419
CID 126654200
4-[[[(2S,3S)-8-[4-(dimethylcarbamoyl)phenyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid
CID 46903445
4-[[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-phenylprop-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid
CID 54618498
4-[[[(2R,3R)-8-(1-cyclohexenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid
CID 54619213
4-[[[(2S,3R)-8-(cyclopenten-1-yl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid
CID 54630756
Methyl 4-[3-(3-fluoro-4-methylbenzoyl)-4-hydroxy-5-oxo-1-(3-pyridinylmethyl)-2,5-dihydro-1H-pyrrol-2-YL]benzoate
CID 16429474
5-(1-{[(9H-fluoren-9-yl)methoxy]carbonyl}pyrrolidin-2-yl)pyridine-3-carboxylic acid
CID 165800613

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[4-[[5-[hydroxy(phenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[[[4-[[5-[hydroxy(phenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate (CID 123176542) is methyl 5-[[[4-[[5-[hydroxy(phenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[[[4-[[5-[hydroxy(phenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[[[4-[[5-[hydroxy(phenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate is COC(=O)c1cncc(CN(C)C(=O)c2ccc(CC3CCC(C(O)c4ccccc4)N3C(=O)OC(C)(C)C)cc2)c1.
What is the InChIKey of methyl 5-[[[4-[[5-[hydroxy(phenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate?
The InChIKey is ORIHSLDIRGDWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O6/c1-33(2,3)42-32(40)36-27(15-16-28(36)29(37)24-9-7-6-8-10-24)18-22-11-13-25(14-12-22)30(38)35(4)21-23-17-26(20-34-19-23)31(39)41-5/h6-14,17,19-20,27-29,37H,15-16,18,21H2,1-5H3.
What are the key properties of methyl 5-[[[4-[[5-[hydroxy(phenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate?
methyl 5-[[[4-[[5-[hydroxy(phenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate has a molecular weight of 573.69 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[4-[[5-[hydroxy(phenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 123176542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).