(2S)-2-(N-(2-aminoacetyl)-4-nitroanilino)-5-(diaminomethylideneamino)pentanamide;dihydrochloride

C14H23Cl2N7O4 — CID 127263107

IUPAC(2S)-2-(N-(2-aminoacetyl)-4-nitroanilino)-5-(diaminomethylideneamino)pentanamide;dihydrochloride
SMILESCl.Cl.NCC(=O)N(c1ccc([N+](=O)[O-])cc1)[C@@H](CCCN=C(N)N)C(N)=O
InChIInChI=1S/C14H21N7O4.2ClH/c15-8-12(22)20(9-3-5-10(6-4-9)21(24)25)11(13(16)23)2-1-7-19-14(17)18;;/h3-6,11H,1-2,7-8,15H2,(H2,16,23)(H4,17,18,19);2*1H/t11-;;/m0../s1
InChIKeyNPRWTUZPZJGPGU-IDMXKUIJSA-N
MW424.29 g/mol
LogP-0.36
Rot. Bonds9

About (2S)-2-(N-(2-aminoacetyl)-4-nitroanilino)-5-(diaminomethylideneamino)pentanamide;dihydrochloride

(2S)-2-(N-(2-aminoacetyl)-4-nitroanilino)-5-(diaminomethylideneamino)pentanamide;dihydrochloride (PubChem CID 127263107) has the molecular formula C14H23Cl2N7O4 and a molecular weight of 424.29 g/mol. Its IUPAC name is (2S)-2-(N-(2-aminoacetyl)-4-nitroanilino)-5-(diaminomethylideneamino)pentanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-(N-(2-aminoacetyl)-4-nitroanilino)-5-(diaminomethylideneamino)pentanamide;dihydrochloride
PubChem CID127263107
Molecular FormulaC14H23Cl2N7O4
Molecular Weight424.29 g/mol
Exact Mass423.12
IUPAC Name(2S)-2-(N-(2-aminoacetyl)-4-nitroanilino)-5-(diaminomethylideneamino)pentanamide;dihydrochloride
SMILESCl.Cl.NCC(=O)N(c1ccc([N+](=O)[O-])cc1)[C@@H](CCCN=C(N)N)C(N)=O
InChIInChI=1S/C14H21N7O4.2ClH/c15-8-12(22)20(9-3-5-10(6-4-9)21(24)25)11(13(16)23)2-1-7-19-14(17)18;;/h3-6,11H,1-2,7-8,15H2,(H2,16,23)(H4,17,18,19);2*1H/t11-;;/m0../s1
InChIKeyNPRWTUZPZJGPGU-IDMXKUIJSA-N
XLogP-0.36
TPSA196.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.29
LogP ≤ 5-0.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

tert-butyl N-[(2S)-1-[[(2S)-1-[[2-(N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-nitroanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;hydrobromide
CID 91884887
(4-nitrophenyl) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 165358818
(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoic acid;4-nitroaniline
CID 66595285
acetic acid;(2S)-2-amino-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide
CID 22811857
(2R)-2-acetamido-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide
CID 129360490
acetic acid;(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]-cyclohexylamino]-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide
CID 67651678
(2S)-5-(diaminomethylideneamino)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid
CID 15157519
(2S)-6-amino-2-(4-nitro-N-phenylmethoxycarbonylanilino)hexanoic acid
CID 21363112
(2R)-5-(diaminomethylideneamino)-2-[nitro(phenylmethoxycarbonyl)amino]pentanoic acid
CID 92977571
2-(dimethylamino)-N-(4-nitrophenyl)-N-propan-2-ylacetamide
CID 23507202
(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-[2-(4-nitrophenyl)acetyl]pentanamide
CID 54439233
(2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-1-(diethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]pentanamide
CID 66553544

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-(2-aminoacetyl)-4-nitroanilino)-5-(diaminomethylideneamino)pentanamide;dihydrochloride?
The IUPAC name of (2S)-2-(N-(2-aminoacetyl)-4-nitroanilino)-5-(diaminomethylideneamino)pentanamide;dihydrochloride (CID 127263107) is (2S)-2-(N-(2-aminoacetyl)-4-nitroanilino)-5-(diaminomethylideneamino)pentanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-(N-(2-aminoacetyl)-4-nitroanilino)-5-(diaminomethylideneamino)pentanamide;dihydrochloride?
The canonical SMILES for (2S)-2-(N-(2-aminoacetyl)-4-nitroanilino)-5-(diaminomethylideneamino)pentanamide;dihydrochloride is Cl.Cl.NCC(=O)N(c1ccc([N+](=O)[O-])cc1)[C@@H](CCCN=C(N)N)C(N)=O.
What is the InChIKey of (2S)-2-(N-(2-aminoacetyl)-4-nitroanilino)-5-(diaminomethylideneamino)pentanamide;dihydrochloride?
The InChIKey is NPRWTUZPZJGPGU-IDMXKUIJSA-N. The full InChI is InChI=1S/C14H21N7O4.2ClH/c15-8-12(22)20(9-3-5-10(6-4-9)21(24)25)11(13(16)23)2-1-7-19-14(17)18;;/h3-6,11H,1-2,7-8,15H2,(H2,16,23)(H4,17,18,19);2*1H/t11-;;/m0../s1.
What are the key properties of (2S)-2-(N-(2-aminoacetyl)-4-nitroanilino)-5-(diaminomethylideneamino)pentanamide;dihydrochloride?
(2S)-2-(N-(2-aminoacetyl)-4-nitroanilino)-5-(diaminomethylideneamino)pentanamide;dihydrochloride has a molecular weight of 424.29 g/mol, XLogP of -0.36, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(N-(2-aminoacetyl)-4-nitroanilino)-5-(diaminomethylideneamino)pentanamide;dihydrochloride is sourced from PubChem (CID 127263107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).