benzyl N-[(3S)-1-[(2S)-1-amino-2-methylsulfanyl-1-oxobutan-2-yl]-3-benzyl-2-oxopyrrolidin-3-yl]carbamate

C24H29N3O4S — CID 70062322

IUPACbenzyl N-[(3S)-1-[(2S)-1-amino-2-methylsulfanyl-1-oxobutan-2-yl]-3-benzyl-2-oxopyrrolidin-3-yl]carbamate
SMILESCC[C@](SC)(C(N)=O)N1CC[C@](Cc2ccccc2)(NC(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C24H29N3O4S/c1-3-24(32-2,20(25)28)27-15-14-23(21(27)29,16-18-10-6-4-7-11-18)26-22(30)31-17-19-12-8-5-9-13-19/h4-13H,3,14-17H2,1-2H3,(H2,25,28)(H,26,30)/t23-,24+/m1/s1
InChIKeyZTPRENJLYARDRN-RPWUZVMVSA-N
MW455.58 g/mol
LogP3.08
Rot. Bonds9

About benzyl N-[(3S)-1-[(2S)-1-amino-2-methylsulfanyl-1-oxobutan-2-yl]-3-benzyl-2-oxopyrrolidin-3-yl]carbamate

benzyl N-[(3S)-1-[(2S)-1-amino-2-methylsulfanyl-1-oxobutan-2-yl]-3-benzyl-2-oxopyrrolidin-3-yl]carbamate (PubChem CID 70062322) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is benzyl N-[(3S)-1-[(2S)-1-amino-2-methylsulfanyl-1-oxobutan-2-yl]-3-benzyl-2-oxopyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S)-1-[(2S)-1-amino-2-methylsulfanyl-1-oxobutan-2-yl]-3-benzyl-2-oxopyrrolidin-3-yl]carbamate
PubChem CID70062322
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Namebenzyl N-[(3S)-1-[(2S)-1-amino-2-methylsulfanyl-1-oxobutan-2-yl]-3-benzyl-2-oxopyrrolidin-3-yl]carbamate
SMILESCC[C@](SC)(C(N)=O)N1CC[C@](Cc2ccccc2)(NC(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C24H29N3O4S/c1-3-24(32-2,20(25)28)27-15-14-23(21(27)29,16-18-10-6-4-7-11-18)26-22(30)31-17-19-12-8-5-9-13-19/h4-13H,3,14-17H2,1-2H3,(H2,25,28)(H,26,30)/t23-,24+/m1/s1
InChIKeyZTPRENJLYARDRN-RPWUZVMVSA-N
XLogP3.08
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[1-(6-amino-6-oxohexyl)-3-benzyl-2-oxopyrrolidin-3-yl]carbamate
CID 56615869
benzyl N-[(3S,6R,7aR)-6-benzyl-3-carbamoyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
CID 10550307
methyl (2S)-2-[(3R)-3-benzyl-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-(1H-imidazol-5-yl)propanoate
CID 14189552
tert-butyl 2-[(3R,5E)-3-benzyl-5-(2-ethoxy-2-oxoethylidene)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]acetate
CID 11756509
2-[4-methyl-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-2-oxoacetic acid
CID 66741713
4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoic acid
CID 165466082
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
benzyl N-(1-carbamoyl-2-phenylcyclopropyl)carbamate
CID 143923916
(2S)-2-[(3S)-3-[(1R)-1-hydroxyethyl]-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-3-methylbutanoic acid
CID 15543024
benzyl N-[(3R)-1-(3-aminopropyl)-3-methyl-2-oxopyrrolidin-3-yl]carbamate
CID 23626669
benzyl N-[1-(2-aminophenyl)-4-methylpiperidin-4-yl]carbamate
CID 68551535
benzyl N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)carbamate
CID 23150697

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S)-1-[(2S)-1-amino-2-methylsulfanyl-1-oxobutan-2-yl]-3-benzyl-2-oxopyrrolidin-3-yl]carbamate?
The IUPAC name of benzyl N-[(3S)-1-[(2S)-1-amino-2-methylsulfanyl-1-oxobutan-2-yl]-3-benzyl-2-oxopyrrolidin-3-yl]carbamate (CID 70062322) is benzyl N-[(3S)-1-[(2S)-1-amino-2-methylsulfanyl-1-oxobutan-2-yl]-3-benzyl-2-oxopyrrolidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S)-1-[(2S)-1-amino-2-methylsulfanyl-1-oxobutan-2-yl]-3-benzyl-2-oxopyrrolidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3S)-1-[(2S)-1-amino-2-methylsulfanyl-1-oxobutan-2-yl]-3-benzyl-2-oxopyrrolidin-3-yl]carbamate is CC[C@](SC)(C(N)=O)N1CC[C@](Cc2ccccc2)(NC(=O)OCc2ccccc2)C1=O.
What is the InChIKey of benzyl N-[(3S)-1-[(2S)-1-amino-2-methylsulfanyl-1-oxobutan-2-yl]-3-benzyl-2-oxopyrrolidin-3-yl]carbamate?
The InChIKey is ZTPRENJLYARDRN-RPWUZVMVSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-3-24(32-2,20(25)28)27-15-14-23(21(27)29,16-18-10-6-4-7-11-18)26-22(30)31-17-19-12-8-5-9-13-19/h4-13H,3,14-17H2,1-2H3,(H2,25,28)(H,26,30)/t23-,24+/m1/s1.
What are the key properties of benzyl N-[(3S)-1-[(2S)-1-amino-2-methylsulfanyl-1-oxobutan-2-yl]-3-benzyl-2-oxopyrrolidin-3-yl]carbamate?
benzyl N-[(3S)-1-[(2S)-1-amino-2-methylsulfanyl-1-oxobutan-2-yl]-3-benzyl-2-oxopyrrolidin-3-yl]carbamate has a molecular weight of 455.58 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S)-1-[(2S)-1-amino-2-methylsulfanyl-1-oxobutan-2-yl]-3-benzyl-2-oxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 70062322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).