5-[[amino-[[4-(2-nitrooxyethyl)phenoxy]carbonylamino]methylidene]amino]-2-(methylamino)pentanoic acid;[4-(2-nitrooxyethyl)phenyl] formate

C25H32N6O12 — CID 143731183

IUPAC5-[[amino-[[4-(2-nitrooxyethyl)phenoxy]carbonylamino]methylidene]amino]-2-(methylamino)pentanoic acid;[4-(2-nitrooxyethyl)phenyl] formate
SMILESCNC(CCC/N=C(\N)NC(=O)Oc1ccc(CCO[N+](=O)[O-])cc1)C(=O)O.O=COc1ccc(CCO[N+](=O)[O-])cc1
InChIInChI=1S/C16H23N5O7.C9H9NO5/c1-18-13(14(22)23)3-2-9-19-15(17)20-16(24)28-12-6-4-11(5-7-12)8-10-27-21(25)26;11-7-14-9-3-1-8(2-4-9)5-6-15-10(12)13/h4-7,13,18H,2-3,8-10H2,1H3,(H,22,23)(H3,17,19,20,24);1-4,7H,5-6H2
InChIKeyKHVWHEWSOBMFPH-UHFFFAOYSA-N
MW608.56 g/mol
LogP1.27
Rot. Bonds17

About 5-[[amino-[[4-(2-nitrooxyethyl)phenoxy]carbonylamino]methylidene]amino]-2-(methylamino)pentanoic acid;[4-(2-nitrooxyethyl)phenyl] formate

5-[[amino-[[4-(2-nitrooxyethyl)phenoxy]carbonylamino]methylidene]amino]-2-(methylamino)pentanoic acid;[4-(2-nitrooxyethyl)phenyl] formate (PubChem CID 143731183) has the molecular formula C25H32N6O12 and a molecular weight of 608.56 g/mol. Its IUPAC name is 5-[[amino-[[4-(2-nitrooxyethyl)phenoxy]carbonylamino]methylidene]amino]-2-(methylamino)pentanoic acid;[4-(2-nitrooxyethyl)phenyl] formate.

Molecular Properties

Compound Name5-[[amino-[[4-(2-nitrooxyethyl)phenoxy]carbonylamino]methylidene]amino]-2-(methylamino)pentanoic acid;[4-(2-nitrooxyethyl)phenyl] formate
PubChem CID143731183
Molecular FormulaC25H32N6O12
Molecular Weight608.56 g/mol
Exact Mass608.21
IUPAC Name5-[[amino-[[4-(2-nitrooxyethyl)phenoxy]carbonylamino]methylidene]amino]-2-(methylamino)pentanoic acid;[4-(2-nitrooxyethyl)phenyl] formate
SMILESCNC(CCC/N=C(\N)NC(=O)Oc1ccc(CCO[N+](=O)[O-])cc1)C(=O)O.O=COc1ccc(CCO[N+](=O)[O-])cc1
InChIInChI=1S/C16H23N5O7.C9H9NO5/c1-18-13(14(22)23)3-2-9-19-15(17)20-16(24)28-12-6-4-11(5-7-12)8-10-27-21(25)26;11-7-14-9-3-1-8(2-4-9)5-6-15-10(12)13/h4-7,13,18H,2-3,8-10H2,1H3,(H,22,23)(H3,17,19,20,24);1-4,7H,5-6H2
InChIKeyKHVWHEWSOBMFPH-UHFFFAOYSA-N
XLogP1.27
TPSA257.08 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.56
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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'}

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Related Compounds

[4-(2-nitrooxyethyl)phenyl] formate
CID 141261248
(2S)-5-[[amino(nitramido)methylidene]amino]-2-(methylamino)pentanoic acid;hydrochloride
CID 170844430
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
5-[[amino(nitramido)methylidene]amino]-2-[[4-(5-sulfanylidenedithiolan-3-yl)phenoxy]carbonylamino]pentanoic acid
CID 23654422
[4-[[[5-[[amino-(methylcarbamoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl] N-methylcarbamate
CID 54451785
(2S)-5-(diaminomethylideneamino)-2-(phenoxycarbonylamino)pentanoic acid
CID 146472259
(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274
5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;hydrochloride
CID 23193375
(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(4-hydroxy-3-methoxyphenyl)methylamino]pentanoic acid
CID 90788325
(2S)-5-(diaminomethylideneamino)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid
CID 15157519
[4-(3-nitrooxypropyl)phenyl] 7-amino-3-formyloxyheptanoate
CID 159229319
5-[[amino(nitramido)methylidene]amino]-2-[[3-phenyl-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]pentanoic acid
CID 155886270

Frequently Asked Questions

What is the IUPAC name of 5-[[amino-[[4-(2-nitrooxyethyl)phenoxy]carbonylamino]methylidene]amino]-2-(methylamino)pentanoic acid;[4-(2-nitrooxyethyl)phenyl] formate?
The IUPAC name of 5-[[amino-[[4-(2-nitrooxyethyl)phenoxy]carbonylamino]methylidene]amino]-2-(methylamino)pentanoic acid;[4-(2-nitrooxyethyl)phenyl] formate (CID 143731183) is 5-[[amino-[[4-(2-nitrooxyethyl)phenoxy]carbonylamino]methylidene]amino]-2-(methylamino)pentanoic acid;[4-(2-nitrooxyethyl)phenyl] formate.
What is the SMILES notation for 5-[[amino-[[4-(2-nitrooxyethyl)phenoxy]carbonylamino]methylidene]amino]-2-(methylamino)pentanoic acid;[4-(2-nitrooxyethyl)phenyl] formate?
The canonical SMILES for 5-[[amino-[[4-(2-nitrooxyethyl)phenoxy]carbonylamino]methylidene]amino]-2-(methylamino)pentanoic acid;[4-(2-nitrooxyethyl)phenyl] formate is CNC(CCC/N=C(\N)NC(=O)Oc1ccc(CCO[N+](=O)[O-])cc1)C(=O)O.O=COc1ccc(CCO[N+](=O)[O-])cc1.
What is the InChIKey of 5-[[amino-[[4-(2-nitrooxyethyl)phenoxy]carbonylamino]methylidene]amino]-2-(methylamino)pentanoic acid;[4-(2-nitrooxyethyl)phenyl] formate?
The InChIKey is KHVWHEWSOBMFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O7.C9H9NO5/c1-18-13(14(22)23)3-2-9-19-15(17)20-16(24)28-12-6-4-11(5-7-12)8-10-27-21(25)26;11-7-14-9-3-1-8(2-4-9)5-6-15-10(12)13/h4-7,13,18H,2-3,8-10H2,1H3,(H,22,23)(H3,17,19,20,24);1-4,7H,5-6H2.
What are the key properties of 5-[[amino-[[4-(2-nitrooxyethyl)phenoxy]carbonylamino]methylidene]amino]-2-(methylamino)pentanoic acid;[4-(2-nitrooxyethyl)phenyl] formate?
5-[[amino-[[4-(2-nitrooxyethyl)phenoxy]carbonylamino]methylidene]amino]-2-(methylamino)pentanoic acid;[4-(2-nitrooxyethyl)phenyl] formate has a molecular weight of 608.56 g/mol, XLogP of 1.27, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[amino-[[4-(2-nitrooxyethyl)phenoxy]carbonylamino]methylidene]amino]-2-(methylamino)pentanoic acid;[4-(2-nitrooxyethyl)phenyl] formate is sourced from PubChem (CID 143731183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).