4-[[1-chloro-3-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(3,3-dimethylcyclobutyl)methyl]amino]-2-methanimidoyl-3-oxoprop-1-enyl]-methylamino]-1-methylcyclohexane-1-carboxylic acid

C27H35Cl3N4O4 — CID 123702583

About 4-[[1-chloro-3-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(3,3-dimethylcyclobutyl)methyl]amino]-2-methanimidoyl-3-oxoprop-1-enyl]-methylamino]-1-methylcyclohexane-1-carboxylic acid

4-[[1-chloro-3-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(3,3-dimethylcyclobutyl)methyl]amino]-2-methanimidoyl-3-oxoprop-1-enyl]-methylamino]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 123702583) has the molecular formula C27H35Cl3N4O4 and a molecular weight of 585.96 g/mol. Its IUPAC name is 4-[[1-chloro-3-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(3,3-dimethylcyclobutyl)methyl]amino]-2-methanimidoyl-3-oxoprop-1-enyl]-methylamino]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[1-chloro-3-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(3,3-dimethylcyclobutyl)methyl]amino]-2-methanimidoyl-3-oxoprop-1-enyl]-methylamino]-1-methylcyclohexane-1-carboxylic acid
• PubChem CID: 123702583
• Molecular Formula: C27H35Cl3N4O4
• Molecular Weight: 585.96 g/mol
• Exact Mass: 584.17
• IUPAC Name: 4-[[1-chloro-3-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(3,3-dimethylcyclobutyl)methyl]amino]-2-methanimidoyl-3-oxoprop-1-enyl]-methylamino]-1-methylcyclohexane-1-carboxylic acid
• SMILES: [H]/N=C/C(C(=O)N(CC(=O)c1c(Cl)cncc1Cl)CC1CC(C)(C)C1)=C(Cl)N(C)C1CCC(C)(C(=O)O)CC1
• InChI: InChI=1S/C27H35Cl3N4O4/c1-26(2)9-16(10-26)14-34(15-21(35)22-19(28)12-32-13-20(22)29)24(36)18(11-31)23(30)33(4)17-5-7-27(3,8-6-17)25(37)38/h11-13,16-17,31H,5-10,14-15H2,1-4H3,(H,37,38)/b23-18?,31-11+
• InChIKey: SSWCDFOKZGXAPB-XMCKHKEVSA-N
• XLogP: 5.90
• TPSA: 114.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.96
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[1-chloro-3-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(3,3-dimethylcyclobutyl)methyl]amino]-2-methanimidoyl-3-oxoprop-1-enyl]-methylamino]-1-methylcyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[1-chloro-3-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(3,3-dimethylcyclobutyl)methyl]amino]-2-methanimidoyl-3-oxoprop-1-enyl]-methylamino]-1-methylcyclohexane-1-carboxylic acid (CID 123702583) is 4-[[1-chloro-3-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(3,3-dimethylcyclobutyl)methyl]amino]-2-methanimidoyl-3-oxoprop-1-enyl]-methylamino]-1-methylcyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[1-chloro-3-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(3,3-dimethylcyclobutyl)methyl]amino]-2-methanimidoyl-3-oxoprop-1-enyl]-methylamino]-1-methylcyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[1-chloro-3-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(3,3-dimethylcyclobutyl)methyl]amino]-2-methanimidoyl-3-oxoprop-1-enyl]-methylamino]-1-methylcyclohexane-1-carboxylic acid is [H]/N=C/C(C(=O)N(CC(=O)c1c(Cl)cncc1Cl)CC1CC(C)(C)C1)=C(Cl)N(C)C1CCC(C)(C(=O)O)CC1.

What is the InChIKey of 4-[[1-chloro-3-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(3,3-dimethylcyclobutyl)methyl]amino]-2-methanimidoyl-3-oxoprop-1-enyl]-methylamino]-1-methylcyclohexane-1-carboxylic acid?

The InChIKey is SSWCDFOKZGXAPB-XMCKHKEVSA-N. The full InChI is InChI=1S/C27H35Cl3N4O4/c1-26(2)9-16(10-26)14-34(15-21(35)22-19(28)12-32-13-20(22)29)24(36)18(11-31)23(30)33(4)17-5-7-27(3,8-6-17)25(37)38/h11-13,16-17,31H,5-10,14-15H2,1-4H3,(H,37,38)/b23-18?,31-11+.

What are the key properties of 4-[[1-chloro-3-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(3,3-dimethylcyclobutyl)methyl]amino]-2-methanimidoyl-3-oxoprop-1-enyl]-methylamino]-1-methylcyclohexane-1-carboxylic acid?

4-[[1-chloro-3-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(3,3-dimethylcyclobutyl)methyl]amino]-2-methanimidoyl-3-oxoprop-1-enyl]-methylamino]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 585.96 g/mol, XLogP of 5.90, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-chloro-3-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(3,3-dimethylcyclobutyl)methyl]amino]-2-methanimidoyl-3-oxoprop-1-enyl]-methylamino]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 123702583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).