tert-butyl 2-[(6-cyclopropyl-3-pyridinyl)-hydroxymethyl]-5-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxylate

C32H38N4O4 — CID 123923838

IUPACtert-butyl 2-[(6-cyclopropyl-3-pyridinyl)-hydroxymethyl]-5-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(Cc2ccc(C(=O)NCc3cccnc3)cc2)CCC1C(O)c1ccc(C2CC2)nc1
InChIInChI=1S/C32H38N4O4/c1-32(2,3)40-31(39)36-26(13-15-28(36)29(37)25-12-14-27(34-20-25)23-10-11-23)17-21-6-8-24(9-7-21)30(38)35-19-22-5-4-16-33-18-22/h4-9,12,14,16,18,20,23,26,28-29,37H,10-11,13,15,17,19H2,1-3H3,(H,35,38)
InChIKeySZUMUPJVOIPNPY-UHFFFAOYSA-N
MW542.68 g/mol
LogP5.33
Rot. Bonds8

About tert-butyl 2-[(6-cyclopropyl-3-pyridinyl)-hydroxymethyl]-5-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(6-cyclopropyl-3-pyridinyl)-hydroxymethyl]-5-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxylate (PubChem CID 123923838) has the molecular formula C32H38N4O4 and a molecular weight of 542.68 g/mol. Its IUPAC name is tert-butyl 2-[(6-cyclopropyl-3-pyridinyl)-hydroxymethyl]-5-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(6-cyclopropyl-3-pyridinyl)-hydroxymethyl]-5-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxylate
PubChem CID123923838
Molecular FormulaC32H38N4O4
Molecular Weight542.68 g/mol
Exact Mass542.29
IUPAC Nametert-butyl 2-[(6-cyclopropyl-3-pyridinyl)-hydroxymethyl]-5-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(Cc2ccc(C(=O)NCc3cccnc3)cc2)CCC1C(O)c1ccc(C2CC2)nc1
InChIInChI=1S/C32H38N4O4/c1-32(2,3)40-31(39)36-26(13-15-28(36)29(37)25-12-14-27(34-20-25)23-10-11-23)17-21-6-8-24(9-7-21)30(38)35-19-22-5-4-16-33-18-22/h4-9,12,14,16,18,20,23,26,28-29,37H,10-11,13,15,17,19H2,1-3H3,(H,35,38)
InChIKeySZUMUPJVOIPNPY-UHFFFAOYSA-N
XLogP5.33
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[(6-cyclopropyl-3-pyridinyl)-hydroxymethyl]-5-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

((1R)-4-(N-cyclopropyl-4-((S)-1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamido)-1-(pyridin-2-yl)cyclohexyl)methyl carbamate
CID 53323883
(R)-Phenyl[(2R,5S)-5-(4-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]carbonyl}benzyl)pyrrolidin-2-yl]methanol
CID 67972431
Vertilecanin B methy ester
CID 10709335
6-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]pyridine-3-carboxylic acid
CID 118282432
tert-butyl N-[4-[[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]methyl]cyclohexyl]carbamate
CID 162379823
5-{4[(1-tert-Butoxycarbonyl-piperidin-4-yl)-cyclopropyl-carbamoyl]-phenyl}-pyridine-2-carboxylic acid
CID 89995560
methyl 4-((2-hydroxy-2-(1-methyl-1H-pyrrol-2-yl)ethyl)carbamoyl)benzoate
CID 71781587
N-(1-ethyl-4-methoxypyrrolidin-3-yl)-4-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]benzamide
CID 168455480
tert-butyl (2S,5R)-2-[[4-[[(2R)-4-(2-fluorophenyl)-2-methyl-4-oxobutanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate
CID 58125086
N-[2-[[(3R)-1-[4-[6-[hydroxy(pyridin-3-yl)methyl]pyridin-3-yl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66787361
(2S,5R)-2-tert-butyl-2-[[4-[[(2S)-2-[(2-fluorobenzoyl)amino]propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid
CID 66924451
tert-butyl (2S,5R)-2-[[4-[[(2S)-2-[(2-fluorobenzoyl)amino]propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate
CID 66924500

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(6-cyclopropyl-3-pyridinyl)-hydroxymethyl]-5-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(6-cyclopropyl-3-pyridinyl)-hydroxymethyl]-5-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxylate (CID 123923838) is tert-butyl 2-[(6-cyclopropyl-3-pyridinyl)-hydroxymethyl]-5-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(6-cyclopropyl-3-pyridinyl)-hydroxymethyl]-5-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(6-cyclopropyl-3-pyridinyl)-hydroxymethyl]-5-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C(Cc2ccc(C(=O)NCc3cccnc3)cc2)CCC1C(O)c1ccc(C2CC2)nc1.
What is the InChIKey of tert-butyl 2-[(6-cyclopropyl-3-pyridinyl)-hydroxymethyl]-5-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is SZUMUPJVOIPNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O4/c1-32(2,3)40-31(39)36-26(13-15-28(36)29(37)25-12-14-27(34-20-25)23-10-11-23)17-21-6-8-24(9-7-21)30(38)35-19-22-5-4-16-33-18-22/h4-9,12,14,16,18,20,23,26,28-29,37H,10-11,13,15,17,19H2,1-3H3,(H,35,38).
What are the key properties of tert-butyl 2-[(6-cyclopropyl-3-pyridinyl)-hydroxymethyl]-5-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(6-cyclopropyl-3-pyridinyl)-hydroxymethyl]-5-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 542.68 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(6-cyclopropyl-3-pyridinyl)-hydroxymethyl]-5-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123923838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).