2-(2-nitrooxyethoxy)ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;2-(2-nitrooxyethylamino)ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;[4-(2-nitrooxyethyl)phenyl] 2-amino-5-(diaminomethylideneamino)pentanoate;[4-(3-nitrooxypropyl)phenyl] 2-amino-5-(diaminomethylideneamino)pentanoate

C49H87N21O21 — CID 160706746

IUPAC2-(2-nitrooxyethoxy)ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;2-(2-nitrooxyethylamino)ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;[4-(2-nitrooxyethyl)phenyl] 2-amino-5-(diaminomethylideneamino)pentanoate;[4-(3-nitrooxypropyl)phenyl] 2-amino-5-(diaminomethylideneamino)pentanoate
SMILESNC(N)=NCCCC(N)C(=O)OCCNCCO[N+](=O)[O-].NC(N)=NCCCC(N)C(=O)OCCOCCO[N+](=O)[O-].NC(N)=NCCCC(N)C(=O)Oc1ccc(CCCO[N+](=O)[O-])cc1.NC(N)=NCCCC(N)C(=O)Oc1ccc(CCO[N+](=O)[O-])cc1
InChIInChI=1S/C15H23N5O5.C14H21N5O5.C10H22N6O5.C10H21N5O6/c16-13(4-1-9-19-15(17)18)14(21)25-12-7-5-11(6-8-12)3-2-10-24-20(22)23;15-12(2-1-8-18-14(16)17)13(20)24-11-5-3-10(4-6-11)7-9-23-19(21)22;11-8(2-1-3-15-10(12)13)9(17)20-6-4-14-5-7-21-16(18)19;11-8(2-1-3-14-10(12)13)9(16)20-6-4-19-5-7-21-15(17)18/h5-8,13H,1-4,9-10,16H2,(H4,17,18,19);3-6,12H,1-2,7-9,15H2,(H4,16,17,18);8,14H,1-7,11H2,(H4,12,13,15);8H,1-7,11H2,(H4,12,13,14)
InChIKeyRRIBTXHCOGRNTK-UHFFFAOYSA-N
MW1306.36 g/mol
LogP-4.32
Rot. Bonds45

About 2-(2-nitrooxyethoxy)ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;2-(2-nitrooxyethylamino)ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;[4-(2-nitrooxyethyl)phenyl] 2-amino-5-(diaminomethylideneamino)pentanoate;[4-(3-nitrooxypropyl)phenyl] 2-amino-5-(diaminomethylideneamino)pentanoate

2-(2-nitrooxyethoxy)ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;2-(2-nitrooxyethylamino)ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;[4-(2-nitrooxyethyl)phenyl] 2-amino-5-(diaminomethylideneamino)pentanoate;[4-(3-nitrooxypropyl)phenyl] 2-amino-5-(diaminomethylideneamino)pentanoate (PubChem CID 160706746) has the molecular formula C49H87N21O21 and a molecular weight of 1306.36 g/mol. Its IUPAC name is 2-(2-nitrooxyethoxy)ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;2-(2-nitrooxyethylamino)ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;[4-(2-nitrooxyethyl)phenyl] 2-amino-5-(diaminomethylideneamino)pentanoate;[4-(3-nitrooxypropyl)phenyl] 2-amino-5-(diaminomethylideneamino)pentanoate.

Molecular Properties

Compound Name2-(2-nitrooxyethoxy)ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;2-(2-nitrooxyethylamino)ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;[4-(2-nitrooxyethyl)phenyl] 2-amino-5-(diaminomethylideneamino)pentanoate;[4-(3-nitrooxypropyl)phenyl] 2-amino-5-(diaminomethylideneamino)pentanoate
PubChem CID160706746
Molecular FormulaC49H87N21O21
Molecular Weight1306.36 g/mol
Exact Mass1305.64
IUPAC Name2-(2-nitrooxyethoxy)ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;2-(2-nitrooxyethylamino)ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;[4-(2-nitrooxyethyl)phenyl] 2-amino-5-(diaminomethylideneamino)pentanoate;[4-(3-nitrooxypropyl)phenyl] 2-amino-5-(diaminomethylideneamino)pentanoate
SMILESNC(N)=NCCCC(N)C(=O)OCCNCCO[N+](=O)[O-].NC(N)=NCCCC(N)C(=O)OCCOCCO[N+](=O)[O-].NC(N)=NCCCC(N)C(=O)Oc1ccc(CCCO[N+](=O)[O-])cc1.NC(N)=NCCCC(N)C(=O)Oc1ccc(CCO[N+](=O)[O-])cc1
InChIInChI=1S/C15H23N5O5.C14H21N5O5.C10H22N6O5.C10H21N5O6/c16-13(4-1-9-19-15(17)18)14(21)25-12-7-5-11(6-8-12)3-2-10-24-20(22)23;15-12(2-1-8-18-14(16)17)13(20)24-11-5-3-10(4-6-11)7-9-23-19(21)22;11-8(2-1-3-15-10(12)13)9(17)20-6-4-14-5-7-21-16(18)19;11-8(2-1-3-14-10(12)13)9(16)20-6-4-19-5-7-21-15(17)18/h5-8,13H,1-4,9-10,16H2,(H4,17,18,19);3-6,12H,1-2,7-9,15H2,(H4,16,17,18);8,14H,1-7,11H2,(H4,12,13,15);8H,1-7,11H2,(H4,12,13,14)
InChIKeyRRIBTXHCOGRNTK-UHFFFAOYSA-N
XLogP-4.32
TPSA697.62 Ų
H-Bond Donors13
H-Bond Acceptors30
Rotatable Bonds45
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001306.36
LogP ≤ 5-4.32
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1030

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 2-(2-nitrooxyethoxy)ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;2-(2-nitrooxyethylamino)ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;[4-(2-nitrooxyethyl)phenyl] 2-amino-5-(diaminomethylideneamino)pentanoate;[4-(3-nitrooxypropyl)phenyl] 2-amino-5-(diaminomethylideneamino)pentanoate 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

4-amino-5-(4-nitrooxybutoxy)-5-oxopentanoic acid;4-amino-5-(4-nitrooxybutylamino)-5-oxopentanoic acid;4-amino-5-[2-(2-nitrooxyethoxy)ethoxy]-5-oxopentanoic acid;bis(4-amino-5-[2-(2-nitrooxyethylamino)ethoxy]-5-oxopentanoic acid);4-amino-5-(6-nitrooxyhexoxy)-5-oxopentanoic acid;4-amino-5-(3-nitrooxypropoxy)-5-oxopentanoic acid;4-amino-5-[3-(3-nitrooxypropyl)phenoxy]-5-oxopentanoic acid;4-amino-5-[4-(3-nitrooxypropyl)phenoxy]-5-oxopentanoic acid
CID 158278126
(4-nitrophenyl) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 165358818
3-amino-4-[4-(2-nitrooxyethyl)phenoxy]-4-oxobutanoic acid
CID 59287668
2-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]acetic acid;2-phenylethanamine
CID 89106746
phenyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 139830278
[4-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoyl]oxy-3-oxopropyl]phenoxy]-3-oxopropyl]phenyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 87736291
5-[[amino-[[4-(2-nitrooxyethyl)phenoxy]carbonylamino]methylidene]amino]-2-(methylamino)pentanoic acid;[4-(2-nitrooxyethyl)phenyl] formate
CID 143731183
2-(2-nitrooxyethylamino)ethyl 2-amino-3-sulfanylpropanoate
CID 59287675
(4S)-4-amino-5-[4-(carboxymethyl)phenoxy]-5-oxopentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-phenylethanamine
CID 89106857
(2S,3R)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]propanoyl]oxybutanoic acid
CID 57132538
nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;silver
CID 174523791
[4-(3-nitrooxypropyl)phenyl] 7-amino-3-formyloxyheptanoate
CID 159229319

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrooxyethoxy)ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;2-(2-nitrooxyethylamino)ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;[4-(2-nitrooxyethyl)phenyl] 2-amino-5-(diaminomethylideneamino)pentanoate;[4-(3-nitrooxypropyl)phenyl] 2-amino-5-(diaminomethylideneamino)pentanoate?
The IUPAC name of 2-(2-nitrooxyethoxy)ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;2-(2-nitrooxyethylamino)ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;[4-(2-nitrooxyethyl)phenyl] 2-amino-5-(diaminomethylideneamino)pentanoate;[4-(3-nitrooxypropyl)phenyl] 2-amino-5-(diaminomethylideneamino)pentanoate (CID 160706746) is 2-(2-nitrooxyethoxy)ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;2-(2-nitrooxyethylamino)ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;[4-(2-nitrooxyethyl)phenyl] 2-amino-5-(diaminomethylideneamino)pentanoate;[4-(3-nitrooxypropyl)phenyl] 2-amino-5-(diaminomethylideneamino)pentanoate.
What is the SMILES notation for 2-(2-nitrooxyethoxy)ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;2-(2-nitrooxyethylamino)ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;[4-(2-nitrooxyethyl)phenyl] 2-amino-5-(diaminomethylideneamino)pentanoate;[4-(3-nitrooxypropyl)phenyl] 2-amino-5-(diaminomethylideneamino)pentanoate?
The canonical SMILES for 2-(2-nitrooxyethoxy)ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;2-(2-nitrooxyethylamino)ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;[4-(2-nitrooxyethyl)phenyl] 2-amino-5-(diaminomethylideneamino)pentanoate;[4-(3-nitrooxypropyl)phenyl] 2-amino-5-(diaminomethylideneamino)pentanoate is NC(N)=NCCCC(N)C(=O)OCCNCCO[N+](=O)[O-].NC(N)=NCCCC(N)C(=O)OCCOCCO[N+](=O)[O-].NC(N)=NCCCC(N)C(=O)Oc1ccc(CCCO[N+](=O)[O-])cc1.NC(N)=NCCCC(N)C(=O)Oc1ccc(CCO[N+](=O)[O-])cc1.
What is the InChIKey of 2-(2-nitrooxyethoxy)ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;2-(2-nitrooxyethylamino)ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;[4-(2-nitrooxyethyl)phenyl] 2-amino-5-(diaminomethylideneamino)pentanoate;[4-(3-nitrooxypropyl)phenyl] 2-amino-5-(diaminomethylideneamino)pentanoate?
The InChIKey is RRIBTXHCOGRNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O5.C14H21N5O5.C10H22N6O5.C10H21N5O6/c16-13(4-1-9-19-15(17)18)14(21)25-12-7-5-11(6-8-12)3-2-10-24-20(22)23;15-12(2-1-8-18-14(16)17)13(20)24-11-5-3-10(4-6-11)7-9-23-19(21)22;11-8(2-1-3-15-10(12)13)9(17)20-6-4-14-5-7-21-16(18)19;11-8(2-1-3-14-10(12)13)9(16)20-6-4-19-5-7-21-15(17)18/h5-8,13H,1-4,9-10,16H2,(H4,17,18,19);3-6,12H,1-2,7-9,15H2,(H4,16,17,18);8,14H,1-7,11H2,(H4,12,13,15);8H,1-7,11H2,(H4,12,13,14).
What are the key properties of 2-(2-nitrooxyethoxy)ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;2-(2-nitrooxyethylamino)ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;[4-(2-nitrooxyethyl)phenyl] 2-amino-5-(diaminomethylideneamino)pentanoate;[4-(3-nitrooxypropyl)phenyl] 2-amino-5-(diaminomethylideneamino)pentanoate?
2-(2-nitrooxyethoxy)ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;2-(2-nitrooxyethylamino)ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;[4-(2-nitrooxyethyl)phenyl] 2-amino-5-(diaminomethylideneamino)pentanoate;[4-(3-nitrooxypropyl)phenyl] 2-amino-5-(diaminomethylideneamino)pentanoate has a molecular weight of 1306.36 g/mol, XLogP of -4.32, 45 rotatable bonds, 13 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrooxyethoxy)ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;2-(2-nitrooxyethylamino)ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;[4-(2-nitrooxyethyl)phenyl] 2-amino-5-(diaminomethylideneamino)pentanoate;[4-(3-nitrooxypropyl)phenyl] 2-amino-5-(diaminomethylideneamino)pentanoate is sourced from PubChem (CID 160706746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).