(2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide

C26H36Cl2N8O2 — CID 59087198

About (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide

(2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide (PubChem CID 59087198) has the molecular formula C26H36Cl2N8O2 and a molecular weight of 563.53 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide.

Molecular Properties

• Compound Name: (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide
• PubChem CID: 59087198
• Molecular Formula: C26H36Cl2N8O2
• Molecular Weight: 563.53 g/mol
• Exact Mass: 562.23
• IUPAC Name: (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide
• SMILES: Cn1nc(-c2cccc(Cl)c2Cl)cc1N1CCCN(C(=O)CNC(=O)[C@H](N=C(N)N)C2CCCCC2)CC1
• InChI: InChI=1S/C26H36Cl2N8O2/c1-34-21(15-20(33-34)18-9-5-10-19(27)23(18)28)35-11-6-12-36(14-13-35)22(37)16-31-25(38)24(32-26(29)30)17-7-3-2-4-8-17/h5,9-10,15,17,24H,2-4,6-8,11-14,16H2,1H3,(H,31,38)(H4,29,30,32)/t24-/m1/s1
• InChIKey: ZNCNAZWJSMSBNI-XMMPIXPASA-N
• XLogP: 2.77
• TPSA: 134.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.53
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide?

The IUPAC name of (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide (CID 59087198) is (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide.

What is the SMILES notation for (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide?

The canonical SMILES for (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide is Cn1nc(-c2cccc(Cl)c2Cl)cc1N1CCCN(C(=O)CNC(=O)[C@H](N=C(N)N)C2CCCCC2)CC1.

What is the InChIKey of (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide?

The InChIKey is ZNCNAZWJSMSBNI-XMMPIXPASA-N. The full InChI is InChI=1S/C26H36Cl2N8O2/c1-34-21(15-20(33-34)18-9-5-10-19(27)23(18)28)35-11-6-12-36(14-13-35)22(37)16-31-25(38)24(32-26(29)30)17-7-3-2-4-8-17/h5,9-10,15,17,24H,2-4,6-8,11-14,16H2,1H3,(H,31,38)(H4,29,30,32)/t24-/m1/s1.

What are the key properties of (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide?

(2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide has a molecular weight of 563.53 g/mol, XLogP of 2.77, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide is sourced from PubChem (CID 59087198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).