methyl 3-acetyloxy-2-[[(2S)-2-[(4-methylphenyl)methyl]-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoate

C25H35N3O6 — CID 138597496

IUPACmethyl 3-acetyloxy-2-[[(2S)-2-[(4-methylphenyl)methyl]-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoate
SMILESCOC(=O)C(NC(=O)[C@@]1(Cc2ccc(C)cc2)CCCN1C(=O)[C@@H]1CCCN1)C(C)OC(C)=O
InChIInChI=1S/C25H35N3O6/c1-16-8-10-19(11-9-16)15-25(12-6-14-28(25)22(30)20-7-5-13-26-20)24(32)27-21(23(31)33-4)17(2)34-18(3)29/h8-11,17,20-21,26H,5-7,12-15H2,1-4H3,(H,27,32)/t17?,20-,21?,25-/m0/s1
InChIKeyATKWHPSZVOEYDP-OAQJYPMSSA-N
MW473.57 g/mol
LogP1.26
Rot. Bonds8

About methyl 3-acetyloxy-2-[[(2S)-2-[(4-methylphenyl)methyl]-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoate

methyl 3-acetyloxy-2-[[(2S)-2-[(4-methylphenyl)methyl]-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoate (PubChem CID 138597496) has the molecular formula C25H35N3O6 and a molecular weight of 473.57 g/mol. Its IUPAC name is methyl 3-acetyloxy-2-[[(2S)-2-[(4-methylphenyl)methyl]-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 3-acetyloxy-2-[[(2S)-2-[(4-methylphenyl)methyl]-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoate
PubChem CID138597496
Molecular FormulaC25H35N3O6
Molecular Weight473.57 g/mol
Exact Mass473.25
IUPAC Namemethyl 3-acetyloxy-2-[[(2S)-2-[(4-methylphenyl)methyl]-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoate
SMILESCOC(=O)C(NC(=O)[C@@]1(Cc2ccc(C)cc2)CCCN1C(=O)[C@@H]1CCCN1)C(C)OC(C)=O
InChIInChI=1S/C25H35N3O6/c1-16-8-10-19(11-9-16)15-25(12-6-14-28(25)22(30)20-7-5-13-26-20)24(32)27-21(23(31)33-4)17(2)34-18(3)29/h8-11,17,20-21,26H,5-7,12-15H2,1-4H3,(H,27,32)/t17?,20-,21?,25-/m0/s1
InChIKeyATKWHPSZVOEYDP-OAQJYPMSSA-N
XLogP1.26
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S,3R)-3-acetyloxy-1-methoxy-1-oxobutan-2-yl]-[2-benzyl-1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]carbamic acid
CID 138597555
N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-[(3,5-dibromophenyl)methyl]-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
CID 123632862
(2R)-2-benzyl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 129048718
[1-[(2S)-2-[(2S)-2-[(1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl] carbamate
CID 135309225
methyl (3R)-3-acetyloxy-2-[(2-benzylpyrrolidine-2-carbonyl)amino]butanoate
CID 138627975
1-[(2S)-1-[(3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]-N-[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 138627925
benzyl (2S)-2-benzyl-2-[[(2R,3S)-2-hydroxy-4-oxopentan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 158177775
2-(4-methylphenyl)-1-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]ethanone
CID 119314457
1-(piperidine-2-carbonyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106975985
(2S)-N-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 81356074
methyl 3-methyl-2-(pyrrolidine-2-carbonylamino)pentanoate
CID 14278857
N-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 81355839

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyloxy-2-[[(2S)-2-[(4-methylphenyl)methyl]-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoate?
The IUPAC name of methyl 3-acetyloxy-2-[[(2S)-2-[(4-methylphenyl)methyl]-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoate (CID 138597496) is methyl 3-acetyloxy-2-[[(2S)-2-[(4-methylphenyl)methyl]-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoate.
What is the SMILES notation for methyl 3-acetyloxy-2-[[(2S)-2-[(4-methylphenyl)methyl]-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoate?
The canonical SMILES for methyl 3-acetyloxy-2-[[(2S)-2-[(4-methylphenyl)methyl]-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoate is COC(=O)C(NC(=O)[C@@]1(Cc2ccc(C)cc2)CCCN1C(=O)[C@@H]1CCCN1)C(C)OC(C)=O.
What is the InChIKey of methyl 3-acetyloxy-2-[[(2S)-2-[(4-methylphenyl)methyl]-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoate?
The InChIKey is ATKWHPSZVOEYDP-OAQJYPMSSA-N. The full InChI is InChI=1S/C25H35N3O6/c1-16-8-10-19(11-9-16)15-25(12-6-14-28(25)22(30)20-7-5-13-26-20)24(32)27-21(23(31)33-4)17(2)34-18(3)29/h8-11,17,20-21,26H,5-7,12-15H2,1-4H3,(H,27,32)/t17?,20-,21?,25-/m0/s1.
What are the key properties of methyl 3-acetyloxy-2-[[(2S)-2-[(4-methylphenyl)methyl]-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoate?
methyl 3-acetyloxy-2-[[(2S)-2-[(4-methylphenyl)methyl]-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoate has a molecular weight of 473.57 g/mol, XLogP of 1.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyloxy-2-[[(2S)-2-[(4-methylphenyl)methyl]-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoate is sourced from PubChem (CID 138597496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).