(2S)-1-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutyl]carbamoyl]pyrrolidine-2-carboxylic acid

C22H31N3O6 — CID 70373147

IUPAC(2S)-1-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutyl]carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCN(CC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C22H31N3O6/c1-22(2,3)31-20(29)23-16(13-15-9-6-5-7-10-15)18(26)14-24(4)21(30)25-12-8-11-17(25)19(27)28/h5-7,9-10,16-17H,8,11-14H2,1-4H3,(H,23,29)(H,27,28)/t16?,17-/m0/s1
InChIKeyWBJHJCJIEDTISA-DJNXLDHESA-N
MW433.51 g/mol
LogP2.29
Rot. Bonds7

About (2S)-1-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutyl]carbamoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutyl]carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 70373147) has the molecular formula C22H31N3O6 and a molecular weight of 433.51 g/mol. Its IUPAC name is (2S)-1-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutyl]carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutyl]carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID70373147
Molecular FormulaC22H31N3O6
Molecular Weight433.51 g/mol
Exact Mass433.22
IUPAC Name(2S)-1-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutyl]carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCN(CC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C22H31N3O6/c1-22(2,3)31-20(29)23-16(13-15-9-6-5-7-10-15)18(26)14-24(4)21(30)25-12-8-11-17(25)19(27)28/h5-7,9-10,16-17H,8,11-14H2,1-4H3,(H,23,29)(H,27,28)/t16?,17-/m0/s1
InChIKeyWBJHJCJIEDTISA-DJNXLDHESA-N
XLogP2.29
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[methyl-[(3S)-2-oxo-4-phenyl-3-(piperidine-1-carbonylamino)butyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 14127232
(2S)-1-[methyl-[(3S)-3-[(4-nitrophenoxy)carbonylamino]-2-oxo-4-phenylbutyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 54532108
methyl (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 11567002
benzyl (2S)-1-[[(3S)-3-(cyclohexylcarbamoylamino)-2-oxo-4-phenylbutyl]-methylcarbamoyl]pyrrolidine-2-carboxylate
CID 131715914
(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid
CID 11742416
(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-2-carboxylic acid
CID 175504449
tert-butyl N-[(2S)-1-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10599699
(2S)-1-[(2S)-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 70561743
(4-cyanophenyl)methylazanide;(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 131737403
(2S)-1-[(2S)-2-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]oxy-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 46180295
tert-butyl N-[1-[2-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 3237360
tert-butyl (2S)-1-[(2S,5R)-2-methyl-4-oxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylate
CID 70519619

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutyl]carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutyl]carbamoyl]pyrrolidine-2-carboxylic acid (CID 70373147) is (2S)-1-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutyl]carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutyl]carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutyl]carbamoyl]pyrrolidine-2-carboxylic acid is CN(CC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutyl]carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WBJHJCJIEDTISA-DJNXLDHESA-N. The full InChI is InChI=1S/C22H31N3O6/c1-22(2,3)31-20(29)23-16(13-15-9-6-5-7-10-15)18(26)14-24(4)21(30)25-12-8-11-17(25)19(27)28/h5-7,9-10,16-17H,8,11-14H2,1-4H3,(H,23,29)(H,27,28)/t16?,17-/m0/s1.
What are the key properties of (2S)-1-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutyl]carbamoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutyl]carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 433.51 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutyl]carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70373147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).