(2R)-2-acetamido-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide

C14H20N6O4 — CID 129360490

IUPAC(2R)-2-acetamido-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide
SMILESCC(=O)N[C@H](CCCN=C(N)N)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H20N6O4/c1-9(21)18-12(3-2-8-17-14(15)16)13(22)19-10-4-6-11(7-5-10)20(23)24/h4-7,12H,2-3,8H2,1H3,(H,18,21)(H,19,22)(H4,15,16,17)/t12-/m1/s1
InChIKeyNVTKZNQMDICGHC-GFCCVEGCSA-N
MW336.35 g/mol
LogP0.09
Rot. Bonds8

About (2R)-2-acetamido-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide

(2R)-2-acetamido-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide (PubChem CID 129360490) has the molecular formula C14H20N6O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is (2R)-2-acetamido-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide.

Molecular Properties

Compound Name(2R)-2-acetamido-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide
PubChem CID129360490
Molecular FormulaC14H20N6O4
Molecular Weight336.35 g/mol
Exact Mass336.15
IUPAC Name(2R)-2-acetamido-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide
SMILESCC(=O)N[C@H](CCCN=C(N)N)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H20N6O4/c1-9(21)18-12(3-2-8-17-14(15)16)13(22)19-10-4-6-11(7-5-10)20(23)24/h4-7,12H,2-3,8H2,1H3,(H,18,21)(H,19,22)(H4,15,16,17)/t12-/m1/s1
InChIKeyNVTKZNQMDICGHC-GFCCVEGCSA-N
XLogP0.09
TPSA165.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R)-2-acetamido-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide 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

acetic acid;(2S)-2-amino-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide
CID 22811857
(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2R)-5-(diaminomethylideneamino)-2-(ethylsulfonylamino)pentanoyl]amino]acetyl]amino]-N-(4-nitrophenyl)pentanamide
CID 67923311
(4S)-4-amino-5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 14853363
[5-acetamido-6-(4-nitroanilino)-6-oxohexyl]carbamic acid
CID 154945026
(2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-1-(diethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]pentanamide
CID 66553544
2-[2-[[2-amino-3-(4-hydroxycyclohexyl)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide
CID 91895898
(2S)-1-(2-aminoacetyl)-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 15060326
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 91493904
acetic acid;5-(diaminomethylideneamino)-2-[[2-[[3-(4-hydroxycyclohexyl)-2-(methanesulfonamido)propanoyl]amino]acetyl]amino]-N-(4-nitrophenyl)pentanamide
CID 91977079
2-amino-5-(diaminomethylideneamino)-N-[1-[[3-(4-hydroxyphenyl)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide
CID 71334063
tert-butyl N-[1-[[1-[[2-[[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 3446592
1-(2-amino-3-phenylpropanoyl)-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]piperidine-2-carboxamide
CID 134692536

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide?
The IUPAC name of (2R)-2-acetamido-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide (CID 129360490) is (2R)-2-acetamido-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide.
What is the SMILES notation for (2R)-2-acetamido-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide?
The canonical SMILES for (2R)-2-acetamido-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide is CC(=O)N[C@H](CCCN=C(N)N)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R)-2-acetamido-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide?
The InChIKey is NVTKZNQMDICGHC-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H20N6O4/c1-9(21)18-12(3-2-8-17-14(15)16)13(22)19-10-4-6-11(7-5-10)20(23)24/h4-7,12H,2-3,8H2,1H3,(H,18,21)(H,19,22)(H4,15,16,17)/t12-/m1/s1.
What are the key properties of (2R)-2-acetamido-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide?
(2R)-2-acetamido-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide has a molecular weight of 336.35 g/mol, XLogP of 0.09, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide is sourced from PubChem (CID 129360490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).