propan-2-yl 3-(3H-benzimidazole-5-carbonylamino)-3-(2-nitrophenyl)propanoate

C20H20N4O5 — CID 42920453

IUPACpropan-2-yl 3-(3H-benzimidazole-5-carbonylamino)-3-(2-nitrophenyl)propanoate
SMILESCC(C)OC(=O)CC(NC(=O)c1ccc2nc[nH]c2c1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H20N4O5/c1-12(2)29-19(25)10-16(14-5-3-4-6-18(14)24(27)28)23-20(26)13-7-8-15-17(9-13)22-11-21-15/h3-9,11-12,16H,10H2,1-2H3,(H,21,22)(H,23,26)
InChIKeyDCVIVFPOTHQXDK-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.28
Rot. Bonds7

About propan-2-yl 3-(3H-benzimidazole-5-carbonylamino)-3-(2-nitrophenyl)propanoate

propan-2-yl 3-(3H-benzimidazole-5-carbonylamino)-3-(2-nitrophenyl)propanoate (PubChem CID 42920453) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is propan-2-yl 3-(3H-benzimidazole-5-carbonylamino)-3-(2-nitrophenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(3H-benzimidazole-5-carbonylamino)-3-(2-nitrophenyl)propanoate
PubChem CID42920453
Molecular FormulaC20H20N4O5
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Namepropan-2-yl 3-(3H-benzimidazole-5-carbonylamino)-3-(2-nitrophenyl)propanoate
SMILESCC(C)OC(=O)CC(NC(=O)c1ccc2nc[nH]c2c1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H20N4O5/c1-12(2)29-19(25)10-16(14-5-3-4-6-18(14)24(27)28)23-20(26)13-7-8-15-17(9-13)22-11-21-15/h3-9,11-12,16H,10H2,1-2H3,(H,21,22)(H,23,26)
InChIKeyDCVIVFPOTHQXDK-UHFFFAOYSA-N
XLogP3.28
TPSA127.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

propan-2-yl 3-[(6-chloropyridine-3-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 46697878
propan-2-yl 3-[(4-methoxybenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637872
propan-2-yl 3-[[4-(carbamoylamino)benzoyl]amino]-3-(2-nitrophenyl)propanoate
CID 43041638
propan-2-yl 3-acetamido-3-(2-nitrophenyl)propanoate
CID 43033972
propan-2-yl 3-[[4-(methoxysulfamoyl)benzoyl]amino]-3-(2-nitrophenyl)propanoate
CID 55821463
propan-2-yl 3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 55440052
propan-2-yl 3-[[3-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]-3-(2-nitrophenyl)propanoate
CID 55649560
propan-2-yl 3-[(2,5-dichlorobenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637762
propan-2-yl 3-[(2,5-difluorobenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 55440053
propan-2-yl 3-[(5-methylthiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 51257124
propan-2-yl 3-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637760
propan-2-yl (3S)-3-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 30091746

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(3H-benzimidazole-5-carbonylamino)-3-(2-nitrophenyl)propanoate?
The IUPAC name of propan-2-yl 3-(3H-benzimidazole-5-carbonylamino)-3-(2-nitrophenyl)propanoate (CID 42920453) is propan-2-yl 3-(3H-benzimidazole-5-carbonylamino)-3-(2-nitrophenyl)propanoate.
What is the SMILES notation for propan-2-yl 3-(3H-benzimidazole-5-carbonylamino)-3-(2-nitrophenyl)propanoate?
The canonical SMILES for propan-2-yl 3-(3H-benzimidazole-5-carbonylamino)-3-(2-nitrophenyl)propanoate is CC(C)OC(=O)CC(NC(=O)c1ccc2nc[nH]c2c1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of propan-2-yl 3-(3H-benzimidazole-5-carbonylamino)-3-(2-nitrophenyl)propanoate?
The InChIKey is DCVIVFPOTHQXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5/c1-12(2)29-19(25)10-16(14-5-3-4-6-18(14)24(27)28)23-20(26)13-7-8-15-17(9-13)22-11-21-15/h3-9,11-12,16H,10H2,1-2H3,(H,21,22)(H,23,26).
What are the key properties of propan-2-yl 3-(3H-benzimidazole-5-carbonylamino)-3-(2-nitrophenyl)propanoate?
propan-2-yl 3-(3H-benzimidazole-5-carbonylamino)-3-(2-nitrophenyl)propanoate has a molecular weight of 396.40 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(3H-benzimidazole-5-carbonylamino)-3-(2-nitrophenyl)propanoate is sourced from PubChem (CID 42920453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).