[(Z)-4-(1-nitrooxyethoxycarbonyloxy)but-2-enyl] 3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate

C26H36N2O9 — CID 67447485

IUPAC[(Z)-4-(1-nitrooxyethoxycarbonyloxy)but-2-enyl] 3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate
SMILESCC(OC(=O)OC/C=C\COC(=O)C(Cc1ccccc1)NC(=O)C1CCC(C(C)C)CC1)O[N+](=O)[O-]
InChIInChI=1S/C26H36N2O9/c1-18(2)21-11-13-22(14-12-21)24(29)27-23(17-20-9-5-4-6-10-20)25(30)34-15-7-8-16-35-26(31)36-19(3)37-28(32)33/h4-10,18-19,21-23H,11-17H2,1-3H3,(H,27,29)/b8-7-
InChIKeyPZUUYJYDQDKOSC-FPLPWBNLSA-N
MW520.58 g/mol
LogP3.98
Rot. Bonds13

About [(Z)-4-(1-nitrooxyethoxycarbonyloxy)but-2-enyl] 3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate

[(Z)-4-(1-nitrooxyethoxycarbonyloxy)but-2-enyl] 3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate (PubChem CID 67447485) has the molecular formula C26H36N2O9 and a molecular weight of 520.58 g/mol. Its IUPAC name is [(Z)-4-(1-nitrooxyethoxycarbonyloxy)but-2-enyl] 3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate.

Molecular Properties

Compound Name[(Z)-4-(1-nitrooxyethoxycarbonyloxy)but-2-enyl] 3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate
PubChem CID67447485
Molecular FormulaC26H36N2O9
Molecular Weight520.58 g/mol
Exact Mass520.24
IUPAC Name[(Z)-4-(1-nitrooxyethoxycarbonyloxy)but-2-enyl] 3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate
SMILESCC(OC(=O)OC/C=C\COC(=O)C(Cc1ccccc1)NC(=O)C1CCC(C(C)C)CC1)O[N+](=O)[O-]
InChIInChI=1S/C26H36N2O9/c1-18(2)21-11-13-22(14-12-21)24(29)27-23(17-20-9-5-4-6-10-20)25(30)34-15-7-8-16-35-26(31)36-19(3)37-28(32)33/h4-10,18-19,21-23H,11-17H2,1-3H3,(H,27,29)/b8-7-
InChIKeyPZUUYJYDQDKOSC-FPLPWBNLSA-N
XLogP3.98
TPSA143.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

[3-(nitrooxymethyl)phenyl]methyl (2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate
CID 118726960
[(2S)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoyl] (2S)-2-amino-3-phenylpropanoate
CID 10139735
(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid;hydrochloride
CID 69408420
ethanol;(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
CID 68836892
N-[(2S)-1-phenylpropan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide
CID 59422599
trans-(1R,4R)-N-[(2R)-1-oxo-3-phenylpropan-2-yl]-4-propan-2-ylcycloheptane-1-carboxamide
CID 143582761
(2S)-4-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]butanoic acid
CID 142848800
2-[[4-[(2-aminopropanoylamino)methyl]cyclohexanecarbonyl]amino]-3-phenylpropanoic acid
CID 4839496
N-[(2R)-1-[(1,1-dioxothiolan-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide
CID 71829698
prop-2-enyl 2-acetamido-3-phenylpropanoate
CID 67861806
N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 54773713
2,3,3-trideuterio-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
CID 89062607

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-(1-nitrooxyethoxycarbonyloxy)but-2-enyl] 3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate?
The IUPAC name of [(Z)-4-(1-nitrooxyethoxycarbonyloxy)but-2-enyl] 3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate (CID 67447485) is [(Z)-4-(1-nitrooxyethoxycarbonyloxy)but-2-enyl] 3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate.
What is the SMILES notation for [(Z)-4-(1-nitrooxyethoxycarbonyloxy)but-2-enyl] 3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate?
The canonical SMILES for [(Z)-4-(1-nitrooxyethoxycarbonyloxy)but-2-enyl] 3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate is CC(OC(=O)OC/C=C\COC(=O)C(Cc1ccccc1)NC(=O)C1CCC(C(C)C)CC1)O[N+](=O)[O-].
What is the InChIKey of [(Z)-4-(1-nitrooxyethoxycarbonyloxy)but-2-enyl] 3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate?
The InChIKey is PZUUYJYDQDKOSC-FPLPWBNLSA-N. The full InChI is InChI=1S/C26H36N2O9/c1-18(2)21-11-13-22(14-12-21)24(29)27-23(17-20-9-5-4-6-10-20)25(30)34-15-7-8-16-35-26(31)36-19(3)37-28(32)33/h4-10,18-19,21-23H,11-17H2,1-3H3,(H,27,29)/b8-7-.
What are the key properties of [(Z)-4-(1-nitrooxyethoxycarbonyloxy)but-2-enyl] 3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate?
[(Z)-4-(1-nitrooxyethoxycarbonyloxy)but-2-enyl] 3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate has a molecular weight of 520.58 g/mol, XLogP of 3.98, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-(1-nitrooxyethoxycarbonyloxy)but-2-enyl] 3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate is sourced from PubChem (CID 67447485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).