benzyl (2S)-3-methyl-2-[methyl-[(2R,3R)-3-methyl-2-(pyridin-2-ylmethyl)pyrrolidine-1-carbonyl]amino]butanoate

C25H33N3O3 — CID 177219826

IUPACbenzyl (2S)-3-methyl-2-[methyl-[(2R,3R)-3-methyl-2-(pyridin-2-ylmethyl)pyrrolidine-1-carbonyl]amino]butanoate
SMILESCC(C)[C@@H](C(=O)OCc1ccccc1)N(C)C(=O)N1CC[C@@H](C)[C@H]1Cc1ccccn1
InChIInChI=1S/C25H33N3O3/c1-18(2)23(24(29)31-17-20-10-6-5-7-11-20)27(4)25(30)28-15-13-19(3)22(28)16-21-12-8-9-14-26-21/h5-12,14,18-19,22-23H,13,15-17H2,1-4H3/t19-,22-,23+/m1/s1
InChIKeyFIHQLAKPRNDNON-PTUXOGIPSA-N
MW423.56 g/mol
LogP4.15
Rot. Bonds7

About benzyl (2S)-3-methyl-2-[methyl-[(2R,3R)-3-methyl-2-(pyridin-2-ylmethyl)pyrrolidine-1-carbonyl]amino]butanoate

benzyl (2S)-3-methyl-2-[methyl-[(2R,3R)-3-methyl-2-(pyridin-2-ylmethyl)pyrrolidine-1-carbonyl]amino]butanoate (PubChem CID 177219826) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is benzyl (2S)-3-methyl-2-[methyl-[(2R,3R)-3-methyl-2-(pyridin-2-ylmethyl)pyrrolidine-1-carbonyl]amino]butanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-methyl-2-[methyl-[(2R,3R)-3-methyl-2-(pyridin-2-ylmethyl)pyrrolidine-1-carbonyl]amino]butanoate
PubChem CID177219826
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Namebenzyl (2S)-3-methyl-2-[methyl-[(2R,3R)-3-methyl-2-(pyridin-2-ylmethyl)pyrrolidine-1-carbonyl]amino]butanoate
SMILESCC(C)[C@@H](C(=O)OCc1ccccc1)N(C)C(=O)N1CC[C@@H](C)[C@H]1Cc1ccccn1
InChIInChI=1S/C25H33N3O3/c1-18(2)23(24(29)31-17-20-10-6-5-7-11-20)27(4)25(30)28-15-13-19(3)22(28)16-21-12-8-9-14-26-21/h5-12,14,18-19,22-23H,13,15-17H2,1-4H3/t19-,22-,23+/m1/s1
InChIKeyFIHQLAKPRNDNON-PTUXOGIPSA-N
XLogP4.15
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl (2S)-3-methyl-2-[methyl-[(2R,3R)-3-methyl-2-(pyridin-2-ylmethyl)pyrrolidine-1-carbonyl]amino]butanoate with MolForge

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Related Compounds

benzyl (2S)-2-[[(2S)-2-[hydroxy(pyridin-2-yl)methyl]pyrrolidine-1-carbonyl]-methylamino]-3-methylbutanoate
CID 177219613
benzyl (2S)-3-methyl-2-[methyl-(2-pyridin-3-ylazetidine-1-carbonyl)amino]butanoate
CID 177220014
benzyl (2S)-2-[[(2R)-2-[difluoro(pyridin-2-yl)methyl]pyrrolidine-1-carbonyl]-methylamino]-3-methylbutanoate
CID 177219739
benzyl (2S)-3-methyl-2-[methyl-[(5S)-2-methyl-5-pyridin-3-ylpyrazolidine-1-carbonyl]amino]butanoate
CID 177219689
3-methyl-1-[methyl(pyridin-2-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 102781852
3-methyl-1-[methyl(2-pyridin-2-ylethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 102781714
benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122715456
benzyl (2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoate
CID 46193688
benzyl 2-(1-iodo-5-methylazepan-4-yl)propanoate
CID 174381196
benzyl (2S)-2-[[6-[benzyl(methyl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]-methylamino]-3-methylbutanoate
CID 178019991
benzyl (2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoate;methanol;(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoic acid
CID 159301489
benzyl (2S)-2-(dibenzylamino)-3-methylbutanoate
CID 11280665

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-methyl-2-[methyl-[(2R,3R)-3-methyl-2-(pyridin-2-ylmethyl)pyrrolidine-1-carbonyl]amino]butanoate?
The IUPAC name of benzyl (2S)-3-methyl-2-[methyl-[(2R,3R)-3-methyl-2-(pyridin-2-ylmethyl)pyrrolidine-1-carbonyl]amino]butanoate (CID 177219826) is benzyl (2S)-3-methyl-2-[methyl-[(2R,3R)-3-methyl-2-(pyridin-2-ylmethyl)pyrrolidine-1-carbonyl]amino]butanoate.
What is the SMILES notation for benzyl (2S)-3-methyl-2-[methyl-[(2R,3R)-3-methyl-2-(pyridin-2-ylmethyl)pyrrolidine-1-carbonyl]amino]butanoate?
The canonical SMILES for benzyl (2S)-3-methyl-2-[methyl-[(2R,3R)-3-methyl-2-(pyridin-2-ylmethyl)pyrrolidine-1-carbonyl]amino]butanoate is CC(C)[C@@H](C(=O)OCc1ccccc1)N(C)C(=O)N1CC[C@@H](C)[C@H]1Cc1ccccn1.
What is the InChIKey of benzyl (2S)-3-methyl-2-[methyl-[(2R,3R)-3-methyl-2-(pyridin-2-ylmethyl)pyrrolidine-1-carbonyl]amino]butanoate?
The InChIKey is FIHQLAKPRNDNON-PTUXOGIPSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-18(2)23(24(29)31-17-20-10-6-5-7-11-20)27(4)25(30)28-15-13-19(3)22(28)16-21-12-8-9-14-26-21/h5-12,14,18-19,22-23H,13,15-17H2,1-4H3/t19-,22-,23+/m1/s1.
What are the key properties of benzyl (2S)-3-methyl-2-[methyl-[(2R,3R)-3-methyl-2-(pyridin-2-ylmethyl)pyrrolidine-1-carbonyl]amino]butanoate?
benzyl (2S)-3-methyl-2-[methyl-[(2R,3R)-3-methyl-2-(pyridin-2-ylmethyl)pyrrolidine-1-carbonyl]amino]butanoate has a molecular weight of 423.56 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-methyl-2-[methyl-[(2R,3R)-3-methyl-2-(pyridin-2-ylmethyl)pyrrolidine-1-carbonyl]amino]butanoate is sourced from PubChem (CID 177219826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).