(Z)-8-(4,5-dihydro-1H-imidazol-2-ylamino)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid

C17H28N4O3 — CID 19878158

IUPAC(Z)-8-(4,5-dihydro-1H-imidazol-2-ylamino)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid
SMILESCC1(C)CC1C(=O)N/C(=C\CCCCCNC1=NCCN1)C(=O)O
InChIInChI=1S/C17H28N4O3/c1-17(2)11-12(17)14(22)21-13(15(23)24)7-5-3-4-6-8-18-16-19-9-10-20-16/h7,12H,3-6,8-11H2,1-2H3,(H,21,22)(H,23,24)(H2,18,19,20)/b13-7-
InChIKeyBDWYQZVRGFRMRG-QPEQYQDCSA-N
MW336.44 g/mol
LogP1.23
Rot. Bonds9

About (Z)-8-(4,5-dihydro-1H-imidazol-2-ylamino)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid

(Z)-8-(4,5-dihydro-1H-imidazol-2-ylamino)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid (PubChem CID 19878158) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is (Z)-8-(4,5-dihydro-1H-imidazol-2-ylamino)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid.

Molecular Properties

Compound Name(Z)-8-(4,5-dihydro-1H-imidazol-2-ylamino)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid
PubChem CID19878158
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name(Z)-8-(4,5-dihydro-1H-imidazol-2-ylamino)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid
SMILESCC1(C)CC1C(=O)N/C(=C\CCCCCNC1=NCCN1)C(=O)O
InChIInChI=1S/C17H28N4O3/c1-17(2)11-12(17)14(22)21-13(15(23)24)7-5-3-4-6-8-18-16-19-9-10-20-16/h7,12H,3-6,8-11H2,1-2H3,(H,21,22)(H,23,24)(H2,18,19,20)/b13-7-
InChIKeyBDWYQZVRGFRMRG-QPEQYQDCSA-N
XLogP1.23
TPSA102.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-8-(4,5-dihydro-1H-imidazol-2-ylamino)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid?
The IUPAC name of (Z)-8-(4,5-dihydro-1H-imidazol-2-ylamino)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid (CID 19878158) is (Z)-8-(4,5-dihydro-1H-imidazol-2-ylamino)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid.
What is the SMILES notation for (Z)-8-(4,5-dihydro-1H-imidazol-2-ylamino)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid?
The canonical SMILES for (Z)-8-(4,5-dihydro-1H-imidazol-2-ylamino)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid is CC1(C)CC1C(=O)N/C(=C\CCCCCNC1=NCCN1)C(=O)O.
What is the InChIKey of (Z)-8-(4,5-dihydro-1H-imidazol-2-ylamino)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid?
The InChIKey is BDWYQZVRGFRMRG-QPEQYQDCSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-17(2)11-12(17)14(22)21-13(15(23)24)7-5-3-4-6-8-18-16-19-9-10-20-16/h7,12H,3-6,8-11H2,1-2H3,(H,21,22)(H,23,24)(H2,18,19,20)/b13-7-.
What are the key properties of (Z)-8-(4,5-dihydro-1H-imidazol-2-ylamino)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid?
(Z)-8-(4,5-dihydro-1H-imidazol-2-ylamino)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid has a molecular weight of 336.44 g/mol, XLogP of 1.23, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-8-(4,5-dihydro-1H-imidazol-2-ylamino)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid is sourced from PubChem (CID 19878158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).