1-[3-[[1-[[(Z)-4-chloro-2-oxopent-3-enyl]-(2,2-dimethylbutyl)amino]-4,4-difluoro-2-methanimidoyl-1-oxopentan-3-ylidene]amino]propyl]cyclohexane-1-carboxylic acid

C27H42ClF2N3O4 — CID 123999128

IUPAC1-[3-[[1-[[(Z)-4-chloro-2-oxopent-3-enyl]-(2,2-dimethylbutyl)amino]-4,4-difluoro-2-methanimidoyl-1-oxopentan-3-ylidene]amino]propyl]cyclohexane-1-carboxylic acid
SMILES[H]/N=C/C(C(=O)N(CC(=O)/C=C(/C)Cl)CC(C)(C)CC)/C(=N/CCCC1(C(=O)O)CCCCC1)C(C)(F)F
InChIInChI=1S/C27H42ClF2N3O4/c1-6-25(3,4)18-33(17-20(34)15-19(2)28)23(35)21(16-31)22(26(5,29)30)32-14-10-13-27(24(36)37)11-8-7-9-12-27/h15-16,21,31H,6-14,17-18H2,1-5H3,(H,36,37)/b19-15-,31-16+,32-22-
InChIKeyDASJXJXTRYABJR-QLLLPJNUSA-N
MW546.10 g/mol
LogP6.14
Rot. Bonds15

About 1-[3-[[1-[[(Z)-4-chloro-2-oxopent-3-enyl]-(2,2-dimethylbutyl)amino]-4,4-difluoro-2-methanimidoyl-1-oxopentan-3-ylidene]amino]propyl]cyclohexane-1-carboxylic acid

1-[3-[[1-[[(Z)-4-chloro-2-oxopent-3-enyl]-(2,2-dimethylbutyl)amino]-4,4-difluoro-2-methanimidoyl-1-oxopentan-3-ylidene]amino]propyl]cyclohexane-1-carboxylic acid (PubChem CID 123999128) has the molecular formula C27H42ClF2N3O4 and a molecular weight of 546.10 g/mol. Its IUPAC name is 1-[3-[[1-[[(Z)-4-chloro-2-oxopent-3-enyl]-(2,2-dimethylbutyl)amino]-4,4-difluoro-2-methanimidoyl-1-oxopentan-3-ylidene]amino]propyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[1-[[(Z)-4-chloro-2-oxopent-3-enyl]-(2,2-dimethylbutyl)amino]-4,4-difluoro-2-methanimidoyl-1-oxopentan-3-ylidene]amino]propyl]cyclohexane-1-carboxylic acid
PubChem CID123999128
Molecular FormulaC27H42ClF2N3O4
Molecular Weight546.10 g/mol
Exact Mass545.28
IUPAC Name1-[3-[[1-[[(Z)-4-chloro-2-oxopent-3-enyl]-(2,2-dimethylbutyl)amino]-4,4-difluoro-2-methanimidoyl-1-oxopentan-3-ylidene]amino]propyl]cyclohexane-1-carboxylic acid
SMILES[H]/N=C/C(C(=O)N(CC(=O)/C=C(/C)Cl)CC(C)(C)CC)/C(=N/CCCC1(C(=O)O)CCCCC1)C(C)(F)F
InChIInChI=1S/C27H42ClF2N3O4/c1-6-25(3,4)18-33(17-20(34)15-19(2)28)23(35)21(16-31)22(26(5,29)30)32-14-10-13-27(24(36)37)11-8-7-9-12-27/h15-16,21,31H,6-14,17-18H2,1-5H3,(H,36,37)/b19-15-,31-16+,32-22-
InChIKeyDASJXJXTRYABJR-QLLLPJNUSA-N
XLogP6.14
TPSA110.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.10
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[3-[[1-[[(Z)-4-chloro-2-oxopent-3-enyl]-(2,2-dimethylbutyl)amino]-4,4-difluoro-2-methanimidoyl-1-oxopentan-3-ylidene]amino]propyl]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[15-(1-acetylcyclopentyl)pentadec-8-enyl]cyclopentane-1-carboxylic acid
CID 159686887
1-[5-(1-carboxycyclohexyl)pentyl]cyclohexane-1-carboxylic acid
CID 19090977
1-octylcyclononane-1-carboxylic acid
CID 71245674
1-nonylcyclooctane-1-carboxylic acid
CID 80609308
1-(3-methylbut-3-enyl)cyclohexane-1-carboxylic acid
CID 114473263
1-propylcyclooctane-1-carboxylic acid
CID 80611944
1-[5-(1-carboxycyclopentyl)pentyl]cyclopentane-1-carboxylic acid
CID 54469920
1-[2-(2,2-dimethylbutylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 103460264
1-(2-ethyl-2-hydroxybutyl)cycloheptane-1-carboxylic acid
CID 114497612
1-(3-carboxypropyl)cyclodecane-1-carboxylic acid
CID 66632824
1-(2-hydroxy-2-methylbutyl)cycloheptane-1-carboxylic acid
CID 114497614
1-(diethylaminomethyl)cyclohexane-1-carboxylic acid
CID 62272290

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[1-[[(Z)-4-chloro-2-oxopent-3-enyl]-(2,2-dimethylbutyl)amino]-4,4-difluoro-2-methanimidoyl-1-oxopentan-3-ylidene]amino]propyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[3-[[1-[[(Z)-4-chloro-2-oxopent-3-enyl]-(2,2-dimethylbutyl)amino]-4,4-difluoro-2-methanimidoyl-1-oxopentan-3-ylidene]amino]propyl]cyclohexane-1-carboxylic acid (CID 123999128) is 1-[3-[[1-[[(Z)-4-chloro-2-oxopent-3-enyl]-(2,2-dimethylbutyl)amino]-4,4-difluoro-2-methanimidoyl-1-oxopentan-3-ylidene]amino]propyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[3-[[1-[[(Z)-4-chloro-2-oxopent-3-enyl]-(2,2-dimethylbutyl)amino]-4,4-difluoro-2-methanimidoyl-1-oxopentan-3-ylidene]amino]propyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[3-[[1-[[(Z)-4-chloro-2-oxopent-3-enyl]-(2,2-dimethylbutyl)amino]-4,4-difluoro-2-methanimidoyl-1-oxopentan-3-ylidene]amino]propyl]cyclohexane-1-carboxylic acid is [H]/N=C/C(C(=O)N(CC(=O)/C=C(/C)Cl)CC(C)(C)CC)/C(=N/CCCC1(C(=O)O)CCCCC1)C(C)(F)F.
What is the InChIKey of 1-[3-[[1-[[(Z)-4-chloro-2-oxopent-3-enyl]-(2,2-dimethylbutyl)amino]-4,4-difluoro-2-methanimidoyl-1-oxopentan-3-ylidene]amino]propyl]cyclohexane-1-carboxylic acid?
The InChIKey is DASJXJXTRYABJR-QLLLPJNUSA-N. The full InChI is InChI=1S/C27H42ClF2N3O4/c1-6-25(3,4)18-33(17-20(34)15-19(2)28)23(35)21(16-31)22(26(5,29)30)32-14-10-13-27(24(36)37)11-8-7-9-12-27/h15-16,21,31H,6-14,17-18H2,1-5H3,(H,36,37)/b19-15-,31-16+,32-22-.
What are the key properties of 1-[3-[[1-[[(Z)-4-chloro-2-oxopent-3-enyl]-(2,2-dimethylbutyl)amino]-4,4-difluoro-2-methanimidoyl-1-oxopentan-3-ylidene]amino]propyl]cyclohexane-1-carboxylic acid?
1-[3-[[1-[[(Z)-4-chloro-2-oxopent-3-enyl]-(2,2-dimethylbutyl)amino]-4,4-difluoro-2-methanimidoyl-1-oxopentan-3-ylidene]amino]propyl]cyclohexane-1-carboxylic acid has a molecular weight of 546.10 g/mol, XLogP of 6.14, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[1-[[(Z)-4-chloro-2-oxopent-3-enyl]-(2,2-dimethylbutyl)amino]-4,4-difluoro-2-methanimidoyl-1-oxopentan-3-ylidene]amino]propyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 123999128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).