(Z)-[tert-butyl(methyl)amino]-[4-[3-[(1-carboxy-2-methylpropyl)carbamoyl]-4-methylpentanoyl]cyclohexyl]oxyimino-oxidoazanium

C23H42N4O6 — CID 172943103

IUPAC(Z)-[tert-butyl(methyl)amino]-[4-[3-[(1-carboxy-2-methylpropyl)carbamoyl]-4-methylpentanoyl]cyclohexyl]oxyimino-oxidoazanium
SMILESCC(C)C(CC(=O)C1CCC(O/N=[N+](\[O-])N(C)C(C)(C)C)CC1)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C23H42N4O6/c1-14(2)18(21(29)24-20(15(3)4)22(30)31)13-19(28)16-9-11-17(12-10-16)33-25-27(32)26(8)23(5,6)7/h14-18,20H,9-13H2,1-8H3,(H,24,29)(H,30,31)/b27-25-
InChIKeyGZMTZALOTCNHAX-RFBIWTDZSA-N
MW470.61 g/mol
LogP3.54
Rot. Bonds11

About (Z)-[tert-butyl(methyl)amino]-[4-[3-[(1-carboxy-2-methylpropyl)carbamoyl]-4-methylpentanoyl]cyclohexyl]oxyimino-oxidoazanium

(Z)-[tert-butyl(methyl)amino]-[4-[3-[(1-carboxy-2-methylpropyl)carbamoyl]-4-methylpentanoyl]cyclohexyl]oxyimino-oxidoazanium (PubChem CID 172943103) has the molecular formula C23H42N4O6 and a molecular weight of 470.61 g/mol. Its IUPAC name is (Z)-[tert-butyl(methyl)amino]-[4-[3-[(1-carboxy-2-methylpropyl)carbamoyl]-4-methylpentanoyl]cyclohexyl]oxyimino-oxidoazanium.

Molecular Properties

Compound Name(Z)-[tert-butyl(methyl)amino]-[4-[3-[(1-carboxy-2-methylpropyl)carbamoyl]-4-methylpentanoyl]cyclohexyl]oxyimino-oxidoazanium
PubChem CID172943103
Molecular FormulaC23H42N4O6
Molecular Weight470.61 g/mol
Exact Mass470.31
IUPAC Name(Z)-[tert-butyl(methyl)amino]-[4-[3-[(1-carboxy-2-methylpropyl)carbamoyl]-4-methylpentanoyl]cyclohexyl]oxyimino-oxidoazanium
SMILESCC(C)C(CC(=O)C1CCC(O/N=[N+](\[O-])N(C)C(C)(C)C)CC1)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C23H42N4O6/c1-14(2)18(21(29)24-20(15(3)4)22(30)31)13-19(28)16-9-11-17(12-10-16)33-25-27(32)26(8)23(5,6)7/h14-18,20H,9-13H2,1-8H3,(H,24,29)(H,30,31)/b27-25-
InChIKeyGZMTZALOTCNHAX-RFBIWTDZSA-N
XLogP3.54
TPSA134.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-[tert-butyl(methyl)amino]-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]cyclohexyl]oxyimino-oxidoazanium
CID 88890592
2-[4-[(Z)-[[tert-butyl(methyl)amino]-oxidoazaniumylidene]amino]oxycyclohexanecarbonyl]oxyethyl-trimethylazanium;2,2,2-trifluoroacetic acid
CID 89421136
(E)-[tert-butyl(methyl)amino]-[(1S,3R)-3-carboxycyclohexyl]oxyimino-oxidoazanium
CID 54674748
(E)-[tert-butyl(ethyl)amino]-(4-carboxycyclohexyl)oxyimino-oxidoazanium
CID 54674586
2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 65227476
(2S)-2-[[(2S)-2-[2-(1,1-dimethylpiperidin-1-ium-4-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]amino]propanoic acid
CID 147992103
2-[4-[(E)-[[tert-butyl(ethyl)amino]-oxidoazaniumylidene]amino]oxycyclohexanecarbonyl]oxyethyl-trimethylazanium;2,2,2-trifluoroacetate
CID 54674907
(2S)-2-[[(2R,3S)-2-hydroxy-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 101466455
2-[(3-methoxy-2-methylpropanoyl)amino]-3-methylbutanoic acid
CID 119170014
(Z)-[tert-butyl(ethyl)amino]-cyclopentyloxyimino-oxidoazanium;carbon dioxide
CID 172983582
(2S)-2-(3-cyclopropylpropanoylamino)-3-methylbutanoic acid
CID 119360526
2-(3-cyclopropylpropanoylamino)-3-methylbutanoic acid
CID 115729568

Frequently Asked Questions

What is the IUPAC name of (Z)-[tert-butyl(methyl)amino]-[4-[3-[(1-carboxy-2-methylpropyl)carbamoyl]-4-methylpentanoyl]cyclohexyl]oxyimino-oxidoazanium?
The IUPAC name of (Z)-[tert-butyl(methyl)amino]-[4-[3-[(1-carboxy-2-methylpropyl)carbamoyl]-4-methylpentanoyl]cyclohexyl]oxyimino-oxidoazanium (CID 172943103) is (Z)-[tert-butyl(methyl)amino]-[4-[3-[(1-carboxy-2-methylpropyl)carbamoyl]-4-methylpentanoyl]cyclohexyl]oxyimino-oxidoazanium.
What is the SMILES notation for (Z)-[tert-butyl(methyl)amino]-[4-[3-[(1-carboxy-2-methylpropyl)carbamoyl]-4-methylpentanoyl]cyclohexyl]oxyimino-oxidoazanium?
The canonical SMILES for (Z)-[tert-butyl(methyl)amino]-[4-[3-[(1-carboxy-2-methylpropyl)carbamoyl]-4-methylpentanoyl]cyclohexyl]oxyimino-oxidoazanium is CC(C)C(CC(=O)C1CCC(O/N=[N+](\[O-])N(C)C(C)(C)C)CC1)C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of (Z)-[tert-butyl(methyl)amino]-[4-[3-[(1-carboxy-2-methylpropyl)carbamoyl]-4-methylpentanoyl]cyclohexyl]oxyimino-oxidoazanium?
The InChIKey is GZMTZALOTCNHAX-RFBIWTDZSA-N. The full InChI is InChI=1S/C23H42N4O6/c1-14(2)18(21(29)24-20(15(3)4)22(30)31)13-19(28)16-9-11-17(12-10-16)33-25-27(32)26(8)23(5,6)7/h14-18,20H,9-13H2,1-8H3,(H,24,29)(H,30,31)/b27-25-.
What are the key properties of (Z)-[tert-butyl(methyl)amino]-[4-[3-[(1-carboxy-2-methylpropyl)carbamoyl]-4-methylpentanoyl]cyclohexyl]oxyimino-oxidoazanium?
(Z)-[tert-butyl(methyl)amino]-[4-[3-[(1-carboxy-2-methylpropyl)carbamoyl]-4-methylpentanoyl]cyclohexyl]oxyimino-oxidoazanium has a molecular weight of 470.61 g/mol, XLogP of 3.54, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[tert-butyl(methyl)amino]-[4-[3-[(1-carboxy-2-methylpropyl)carbamoyl]-4-methylpentanoyl]cyclohexyl]oxyimino-oxidoazanium is sourced from PubChem (CID 172943103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).