4-[(2R)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]propyl]-3-(2,4-dinitrophenyl)-2H-imidazole-1-carboxylic acid

C27H33N5O9S — CID 57008681

IUPAC4-[(2R)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]propyl]-3-(2,4-dinitrophenyl)-2H-imidazole-1-carboxylic acid
SMILESC[C@H](CC1=CN(C(=O)O)CN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C
InChIInChI=1S/C27H33N5O9S/c1-18(28-25(33)20(13-19-8-6-5-7-9-19)16-42(40,41)27(2,3)4)12-22-15-29(26(34)35)17-30(22)23-11-10-21(31(36)37)14-24(23)32(38)39/h5-11,14-15,18,20H,12-13,16-17H2,1-4H3,(H,28,33)(H,34,35)/t18-,20-/m1/s1
InChIKeyHEPILTBLPCVUCU-UYAOXDASSA-N
MW603.65 g/mol
LogP4.07
Rot. Bonds11

About 4-[(2R)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]propyl]-3-(2,4-dinitrophenyl)-2H-imidazole-1-carboxylic acid

4-[(2R)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]propyl]-3-(2,4-dinitrophenyl)-2H-imidazole-1-carboxylic acid (PubChem CID 57008681) has the molecular formula C27H33N5O9S and a molecular weight of 603.65 g/mol. Its IUPAC name is 4-[(2R)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]propyl]-3-(2,4-dinitrophenyl)-2H-imidazole-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2R)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]propyl]-3-(2,4-dinitrophenyl)-2H-imidazole-1-carboxylic acid
PubChem CID57008681
Molecular FormulaC27H33N5O9S
Molecular Weight603.65 g/mol
Exact Mass603.20
IUPAC Name4-[(2R)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]propyl]-3-(2,4-dinitrophenyl)-2H-imidazole-1-carboxylic acid
SMILESC[C@H](CC1=CN(C(=O)O)CN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C
InChIInChI=1S/C27H33N5O9S/c1-18(28-25(33)20(13-19-8-6-5-7-9-19)16-42(40,41)27(2,3)4)12-22-15-29(26(34)35)17-30(22)23-11-10-21(31(36)37)14-24(23)32(38)39/h5-11,14-15,18,20H,12-13,16-17H2,1-4H3,(H,28,33)(H,34,35)/t18-,20-/m1/s1
InChIKeyHEPILTBLPCVUCU-UYAOXDASSA-N
XLogP4.07
TPSA193.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.65
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]propyl]-3-(2,4-dinitrophenyl)-2H-imidazole-1-carboxylic acid?
The IUPAC name of 4-[(2R)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]propyl]-3-(2,4-dinitrophenyl)-2H-imidazole-1-carboxylic acid (CID 57008681) is 4-[(2R)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]propyl]-3-(2,4-dinitrophenyl)-2H-imidazole-1-carboxylic acid.
What is the SMILES notation for 4-[(2R)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]propyl]-3-(2,4-dinitrophenyl)-2H-imidazole-1-carboxylic acid?
The canonical SMILES for 4-[(2R)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]propyl]-3-(2,4-dinitrophenyl)-2H-imidazole-1-carboxylic acid is C[C@H](CC1=CN(C(=O)O)CN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C.
What is the InChIKey of 4-[(2R)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]propyl]-3-(2,4-dinitrophenyl)-2H-imidazole-1-carboxylic acid?
The InChIKey is HEPILTBLPCVUCU-UYAOXDASSA-N. The full InChI is InChI=1S/C27H33N5O9S/c1-18(28-25(33)20(13-19-8-6-5-7-9-19)16-42(40,41)27(2,3)4)12-22-15-29(26(34)35)17-30(22)23-11-10-21(31(36)37)14-24(23)32(38)39/h5-11,14-15,18,20H,12-13,16-17H2,1-4H3,(H,28,33)(H,34,35)/t18-,20-/m1/s1.
What are the key properties of 4-[(2R)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]propyl]-3-(2,4-dinitrophenyl)-2H-imidazole-1-carboxylic acid?
4-[(2R)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]propyl]-3-(2,4-dinitrophenyl)-2H-imidazole-1-carboxylic acid has a molecular weight of 603.65 g/mol, XLogP of 4.07, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]propyl]-3-(2,4-dinitrophenyl)-2H-imidazole-1-carboxylic acid is sourced from PubChem (CID 57008681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).