2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-N-(4-nitrophenyl)benzamide

C19H21N5O5 — CID 68746377

IUPAC2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-N-(4-nitrophenyl)benzamide
SMILESC[C@H](N)C(=O)N[C@@H](C)C(=O)Nc1ccccc1C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H21N5O5/c1-11(20)17(25)21-12(2)18(26)23-16-6-4-3-5-15(16)19(27)22-13-7-9-14(10-8-13)24(28)29/h3-12H,20H2,1-2H3,(H,21,25)(H,22,27)(H,23,26)/t11-,12-/m0/s1
InChIKeyFMKURCYPCOEWAU-RYUDHWBXSA-N
MW399.41 g/mol
LogP1.64
Rot. Bonds7

About 2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-N-(4-nitrophenyl)benzamide

2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-N-(4-nitrophenyl)benzamide (PubChem CID 68746377) has the molecular formula C19H21N5O5 and a molecular weight of 399.41 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-N-(4-nitrophenyl)benzamide.

Molecular Properties

Compound Name2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-N-(4-nitrophenyl)benzamide
PubChem CID68746377
Molecular FormulaC19H21N5O5
Molecular Weight399.41 g/mol
Exact Mass399.15
IUPAC Name2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-N-(4-nitrophenyl)benzamide
SMILESC[C@H](N)C(=O)N[C@@H](C)C(=O)Nc1ccccc1C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H21N5O5/c1-11(20)17(25)21-12(2)18(26)23-16-6-4-3-5-15(16)19(27)22-13-7-9-14(10-8-13)24(28)29/h3-12H,20H2,1-2H3,(H,21,25)(H,22,27)(H,23,26)/t11-,12-/m0/s1
InChIKeyFMKURCYPCOEWAU-RYUDHWBXSA-N
XLogP1.64
TPSA156.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 51.64
H-Bond Donors ≤ 54
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'}

Analyze 2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-N-(4-nitrophenyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide
CID 124524653
benzyl N-[1-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 74765224
2-[2-(4-nitrophenoxy)propanoylamino]-N-propan-2-ylbenzamide
CID 4951327
2-[2-(2-nitrophenoxy)propanoylamino]-N-phenylbenzamide
CID 4943701
methyl 2-[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoate
CID 23097788
2-chloro-4-nitro-N-[2-[(4-propan-2-yloxyphenyl)carbamoyl]phenyl]benzamide
CID 55972675
2-N-naphthalen-1-yl-1-N-(4-nitrophenyl)benzene-1,2-dicarboxamide
CID 6610544
2-[[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 92759160
(2S)-2-[[(2S)-2-amino-3-methylbutyl]amino]-3-methyl-N-[(2S)-1-[[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]butanamide
CID 10813985
(2R)-2-amino-N-[2-(4-nitroanilino)ethyl]propanamide
CID 119272520
4-[[1-[[1-[[1-[[1-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 91976917
2-(2,3-dimethylanilino)-N-(4-nitrophenyl)propanamide
CID 46799647

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-N-(4-nitrophenyl)benzamide?
The IUPAC name of 2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-N-(4-nitrophenyl)benzamide (CID 68746377) is 2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-N-(4-nitrophenyl)benzamide.
What is the SMILES notation for 2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-N-(4-nitrophenyl)benzamide?
The canonical SMILES for 2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-N-(4-nitrophenyl)benzamide is C[C@H](N)C(=O)N[C@@H](C)C(=O)Nc1ccccc1C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-N-(4-nitrophenyl)benzamide?
The InChIKey is FMKURCYPCOEWAU-RYUDHWBXSA-N. The full InChI is InChI=1S/C19H21N5O5/c1-11(20)17(25)21-12(2)18(26)23-16-6-4-3-5-15(16)19(27)22-13-7-9-14(10-8-13)24(28)29/h3-12H,20H2,1-2H3,(H,21,25)(H,22,27)(H,23,26)/t11-,12-/m0/s1.
What are the key properties of 2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-N-(4-nitrophenyl)benzamide?
2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-N-(4-nitrophenyl)benzamide has a molecular weight of 399.41 g/mol, XLogP of 1.64, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-N-(4-nitrophenyl)benzamide is sourced from PubChem (CID 68746377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).