(2S)-1-[methyl-[(3S)-3-[(4-nitrophenoxy)carbonylamino]-2-oxo-4-phenylbutyl]carbamoyl]pyrrolidine-2-carboxylic acid

C24H26N4O8 — CID 54532108

IUPAC(2S)-1-[methyl-[(3S)-3-[(4-nitrophenoxy)carbonylamino]-2-oxo-4-phenylbutyl]carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCN(CC(=O)[C@H](Cc1ccccc1)NC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C24H26N4O8/c1-26(24(33)27-13-5-8-20(27)22(30)31)15-21(29)19(14-16-6-3-2-4-7-16)25-23(32)36-18-11-9-17(10-12-18)28(34)35/h2-4,6-7,9-12,19-20H,5,8,13-15H2,1H3,(H,25,32)(H,30,31)/t19-,20-/m0/s1
InChIKeyYXGPUGNOMOUKDZ-PMACEKPBSA-N
MW498.49 g/mol
LogP2.46
Rot. Bonds9

About (2S)-1-[methyl-[(3S)-3-[(4-nitrophenoxy)carbonylamino]-2-oxo-4-phenylbutyl]carbamoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[methyl-[(3S)-3-[(4-nitrophenoxy)carbonylamino]-2-oxo-4-phenylbutyl]carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 54532108) has the molecular formula C24H26N4O8 and a molecular weight of 498.49 g/mol. Its IUPAC name is (2S)-1-[methyl-[(3S)-3-[(4-nitrophenoxy)carbonylamino]-2-oxo-4-phenylbutyl]carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[methyl-[(3S)-3-[(4-nitrophenoxy)carbonylamino]-2-oxo-4-phenylbutyl]carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID54532108
Molecular FormulaC24H26N4O8
Molecular Weight498.49 g/mol
Exact Mass498.18
IUPAC Name(2S)-1-[methyl-[(3S)-3-[(4-nitrophenoxy)carbonylamino]-2-oxo-4-phenylbutyl]carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCN(CC(=O)[C@H](Cc1ccccc1)NC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C24H26N4O8/c1-26(24(33)27-13-5-8-20(27)22(30)31)15-21(29)19(14-16-6-3-2-4-7-16)25-23(32)36-18-11-9-17(10-12-18)28(34)35/h2-4,6-7,9-12,19-20H,5,8,13-15H2,1H3,(H,25,32)(H,30,31)/t19-,20-/m0/s1
InChIKeyYXGPUGNOMOUKDZ-PMACEKPBSA-N
XLogP2.46
TPSA159.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.49
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 70373147
(2S)-1-[methyl-[(3S)-2-oxo-4-phenyl-3-(piperidine-1-carbonylamino)butyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 14127232
4-[(2S)-2-[[(2S)-1-(4-nitrophenoxy)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 101044201
benzyl (2S)-1-[[(3S)-3-(cyclohexylcarbamoylamino)-2-oxo-4-phenylbutyl]-methylcarbamoyl]pyrrolidine-2-carboxylate
CID 131715914
(2S)-1-(4-nitrophenoxy)carbonylpyrrolidine-2-carboxylic acid
CID 67520815
tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-3-phenylpropanoate
CID 66953158
(2S)-1-[5-(butoxycarbonylamino)-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid
CID 70550239
methyl (2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(4-nitrophenoxy)carbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 70334364
1-[2-(2-aminopropanoylamino)-3-phenylpropanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 77245497
methyl (2S)-1-[(2S)-2-[(4-nitrophenoxy)carbonylamino]but-3-enoyl]pyrrolidine-2-carboxylate
CID 143362240
methyl (2S)-1-[2-[(4-nitrophenoxy)carbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 163807631
tert-butyl (2S)-1-[(5R)-5-benzamido-6-(4-nitrophenyl)-4-oxohexanoyl]pyrrolidine-2-carboxylate
CID 70543344

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[methyl-[(3S)-3-[(4-nitrophenoxy)carbonylamino]-2-oxo-4-phenylbutyl]carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[methyl-[(3S)-3-[(4-nitrophenoxy)carbonylamino]-2-oxo-4-phenylbutyl]carbamoyl]pyrrolidine-2-carboxylic acid (CID 54532108) is (2S)-1-[methyl-[(3S)-3-[(4-nitrophenoxy)carbonylamino]-2-oxo-4-phenylbutyl]carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[methyl-[(3S)-3-[(4-nitrophenoxy)carbonylamino]-2-oxo-4-phenylbutyl]carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[methyl-[(3S)-3-[(4-nitrophenoxy)carbonylamino]-2-oxo-4-phenylbutyl]carbamoyl]pyrrolidine-2-carboxylic acid is CN(CC(=O)[C@H](Cc1ccccc1)NC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[methyl-[(3S)-3-[(4-nitrophenoxy)carbonylamino]-2-oxo-4-phenylbutyl]carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YXGPUGNOMOUKDZ-PMACEKPBSA-N. The full InChI is InChI=1S/C24H26N4O8/c1-26(24(33)27-13-5-8-20(27)22(30)31)15-21(29)19(14-16-6-3-2-4-7-16)25-23(32)36-18-11-9-17(10-12-18)28(34)35/h2-4,6-7,9-12,19-20H,5,8,13-15H2,1H3,(H,25,32)(H,30,31)/t19-,20-/m0/s1.
What are the key properties of (2S)-1-[methyl-[(3S)-3-[(4-nitrophenoxy)carbonylamino]-2-oxo-4-phenylbutyl]carbamoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[methyl-[(3S)-3-[(4-nitrophenoxy)carbonylamino]-2-oxo-4-phenylbutyl]carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 498.49 g/mol, XLogP of 2.46, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[methyl-[(3S)-3-[(4-nitrophenoxy)carbonylamino]-2-oxo-4-phenylbutyl]carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54532108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).