N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanamide

C36H37Cl2N3O4S — CID 133253685

About N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanamide

N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanamide (PubChem CID 133253685) has the molecular formula C36H37Cl2N3O4S and a molecular weight of 678.68 g/mol. Its IUPAC name is N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanamide.

Molecular Properties

• Compound Name: N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanamide
• PubChem CID: 133253685
• Molecular Formula: C36H37Cl2N3O4S
• Molecular Weight: 678.68 g/mol
• Exact Mass: 677.19
• IUPAC Name: N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanamide
• SMILES: O=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O
• InChI: InChI=1S/C36H37Cl2N3O4S/c37-28-20-19-27(30(38)23-28)24-40(32(22-25-10-3-1-4-11-25)36(43)39-29-14-5-2-6-15-29)34(42)18-9-21-41-31-16-7-12-26-13-8-17-33(35(26)31)46(41,44)45/h1,3-4,7-8,10-13,16-17,19-20,23,29,32H,2,5-6,9,14-15,18,21-22,24H2,(H,39,43)
• InChIKey: XJXAWHXYXCBPTI-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.68
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanamide?

The IUPAC name of N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanamide (CID 133253685) is N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanamide.

What is the SMILES notation for N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanamide?

The canonical SMILES for N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanamide is O=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O.

What is the InChIKey of N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanamide?

The InChIKey is XJXAWHXYXCBPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37Cl2N3O4S/c37-28-20-19-27(30(38)23-28)24-40(32(22-25-10-3-1-4-11-25)36(43)39-29-14-5-2-6-15-29)34(42)18-9-21-41-31-16-7-12-26-13-8-17-33(35(26)31)46(41,44)45/h1,3-4,7-8,10-13,16-17,19-20,23,29,32H,2,5-6,9,14-15,18,21-22,24H2,(H,39,43).

What are the key properties of N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanamide?

N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanamide has a molecular weight of 678.68 g/mol, XLogP of 7.52, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanamide is sourced from PubChem (CID 133253685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).