N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-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-[(3-methylphenyl)methyl]butanamide

C35H39N3O4S — CID 133147303

About N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-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-[(3-methylphenyl)methyl]butanamide

N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-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-[(3-methylphenyl)methyl]butanamide (PubChem CID 133147303) has the molecular formula C35H39N3O4S and a molecular weight of 597.78 g/mol. Its IUPAC name is N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-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-[(3-methylphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-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-[(3-methylphenyl)methyl]butanamide
• PubChem CID: 133147303
• Molecular Formula: C35H39N3O4S
• Molecular Weight: 597.78 g/mol
• Exact Mass: 597.27
• IUPAC Name: N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-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-[(3-methylphenyl)methyl]butanamide
• SMILES: Cc1cccc(CN(C(=O)CCCN2c3cccc4cccc(c34)S2(=O)=O)C(Cc2ccccc2)C(=O)NC(C)(C)C)c1
• InChI: InChI=1S/C35H39N3O4S/c1-25-12-8-15-27(22-25)24-37(30(34(40)36-35(2,3)4)23-26-13-6-5-7-14-26)32(39)20-11-21-38-29-18-9-16-28-17-10-19-31(33(28)29)43(38,41)42/h5-10,12-19,22,30H,11,20-21,23-24H2,1-4H3,(H,36,40)
• InChIKey: BWYPMLXSLAIDPC-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.78
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-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-[(3-methylphenyl)methyl]butanamide (CID 133147303) is N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-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-[(3-methylphenyl)methyl]butanamide.

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

The canonical SMILES for N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-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-[(3-methylphenyl)methyl]butanamide is Cc1cccc(CN(C(=O)CCCN2c3cccc4cccc(c34)S2(=O)=O)C(Cc2ccccc2)C(=O)NC(C)(C)C)c1.

What is the InChIKey of N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-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-[(3-methylphenyl)methyl]butanamide?

The InChIKey is BWYPMLXSLAIDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N3O4S/c1-25-12-8-15-27(22-25)24-37(30(34(40)36-35(2,3)4)23-26-13-6-5-7-14-26)32(39)20-11-21-38-29-18-9-16-28-17-10-19-31(33(28)29)43(38,41)42/h5-10,12-19,22,30H,11,20-21,23-24H2,1-4H3,(H,36,40).

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

N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-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-[(3-methylphenyl)methyl]butanamide has a molecular weight of 597.78 g/mol, XLogP of 5.99, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-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-[(3-methylphenyl)methyl]butanamide is sourced from PubChem (CID 133147303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).