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)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

C34H35Cl2N3O4S — CID 133173797

About 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)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

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)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 133173797) has the molecular formula C34H35Cl2N3O4S and a molecular weight of 652.64 g/mol. Its IUPAC name is 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)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

• Compound Name: 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)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• PubChem CID: 133173797
• Molecular Formula: C34H35Cl2N3O4S
• Molecular Weight: 652.64 g/mol
• Exact Mass: 651.17
• IUPAC Name: 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)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• SMILES: CC(C)CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O
• InChI: InChI=1S/C34H35Cl2N3O4S/c1-23(2)21-37-34(41)30(19-24-9-4-3-5-10-24)38(22-26-16-17-27(35)20-28(26)36)32(40)15-8-18-39-29-13-6-11-25-12-7-14-31(33(25)29)44(39,42)43/h3-7,9-14,16-17,20,23,30H,8,15,18-19,21-22H2,1-2H3,(H,37,41)
• InChIKey: STCHJFLRFUHPBF-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.64
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 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)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The IUPAC name of 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)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 133173797) is 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)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

What is the SMILES notation for 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)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The canonical SMILES for 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)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is CC(C)CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O.

What is the InChIKey of 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)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The InChIKey is STCHJFLRFUHPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35Cl2N3O4S/c1-23(2)21-37-34(41)30(19-24-9-4-3-5-10-24)38(22-26-16-17-27(35)20-28(26)36)32(40)15-8-18-39-29-13-6-11-25-12-7-14-31(33(25)29)44(39,42)43/h3-7,9-14,16-17,20,23,30H,8,15,18-19,21-22H2,1-2H3,(H,37,41).

What are the key properties of 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)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

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)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 652.64 g/mol, XLogP of 6.85, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 133173797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).