4-nitrooxybutyl 2-[[1-[butyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate

C24H39N3O6 — CID 142974762

IUPAC4-nitrooxybutyl 2-[[1-[butyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
SMILESCCCCN(C(=O)C(C)NC(CCc1ccccc1)C(=O)OCCCCO[N+](=O)[O-])C(C)C
InChIInChI=1S/C24H39N3O6/c1-5-6-16-26(19(2)3)23(28)20(4)25-22(15-14-21-12-8-7-9-13-21)24(29)32-17-10-11-18-33-27(30)31/h7-9,12-13,19-20,22,25H,5-6,10-11,14-18H2,1-4H3
InChIKeyGOUVOVRGABUQSW-UHFFFAOYSA-N
MW465.59 g/mol
LogP3.53
Rot. Bonds17

About 4-nitrooxybutyl 2-[[1-[butyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate

4-nitrooxybutyl 2-[[1-[butyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate (PubChem CID 142974762) has the molecular formula C24H39N3O6 and a molecular weight of 465.59 g/mol. Its IUPAC name is 4-nitrooxybutyl 2-[[1-[butyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate.

Molecular Properties

Compound Name4-nitrooxybutyl 2-[[1-[butyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
PubChem CID142974762
Molecular FormulaC24H39N3O6
Molecular Weight465.59 g/mol
Exact Mass465.28
IUPAC Name4-nitrooxybutyl 2-[[1-[butyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
SMILESCCCCN(C(=O)C(C)NC(CCc1ccccc1)C(=O)OCCCCO[N+](=O)[O-])C(C)C
InChIInChI=1S/C24H39N3O6/c1-5-6-16-26(19(2)3)23(28)20(4)25-22(15-14-21-12-8-7-9-13-21)24(29)32-17-10-11-18-33-27(30)31/h7-9,12-13,19-20,22,25H,5-6,10-11,14-18H2,1-4H3
InChIKeyGOUVOVRGABUQSW-UHFFFAOYSA-N
XLogP3.53
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-nitrooxybutyl 2-[[1-[butyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate with MolForge

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Related Compounds

ethyl 2-[[1-[[1-[4-(dihydroxyamino)oxybutoxy]-1-oxobutan-2-yl]-ethylamino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 89202792
2-[[1-[(2-methylcyclopentyl)-[1-(5-nitrooxypentoxy)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid
CID 142974882
ethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 57110707
2-[[(2S)-2-[[(2S)-1-butoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-cyclopentylamino]acetic acid
CID 13145559
5-nitrooxypentyl 2-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 11215233
3-nitrooxypropyl 3-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate
CID 11489061
4-nitrooxybutyl 1-[2-[(1-ethoxy-1-oxo-5-phenylpentan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 142974728
5,6-dimethoxy-1-[2-[[1-(3-nitrooxypropoxy)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 11307498
2-amino-N-pentyl-4-phenyl-N-propan-2-ylbutanamide
CID 114926657
ethyl (2R)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-phenylbutanoate
CID 13345970
6,7-dimethoxy-2-[2-[[1-(3-nitrooxypropoxy)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 58862174
2-[anilino-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]amino]acetic acid
CID 70401707

Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutyl 2-[[1-[butyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate?
The IUPAC name of 4-nitrooxybutyl 2-[[1-[butyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate (CID 142974762) is 4-nitrooxybutyl 2-[[1-[butyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate.
What is the SMILES notation for 4-nitrooxybutyl 2-[[1-[butyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate?
The canonical SMILES for 4-nitrooxybutyl 2-[[1-[butyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate is CCCCN(C(=O)C(C)NC(CCc1ccccc1)C(=O)OCCCCO[N+](=O)[O-])C(C)C.
What is the InChIKey of 4-nitrooxybutyl 2-[[1-[butyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate?
The InChIKey is GOUVOVRGABUQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O6/c1-5-6-16-26(19(2)3)23(28)20(4)25-22(15-14-21-12-8-7-9-13-21)24(29)32-17-10-11-18-33-27(30)31/h7-9,12-13,19-20,22,25H,5-6,10-11,14-18H2,1-4H3.
What are the key properties of 4-nitrooxybutyl 2-[[1-[butyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate?
4-nitrooxybutyl 2-[[1-[butyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate has a molecular weight of 465.59 g/mol, XLogP of 3.53, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrooxybutyl 2-[[1-[butyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate is sourced from PubChem (CID 142974762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).