cyclohexyl N-[5-[2-[[2-[4-[[5-[2-[(1-amino-3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethoxy]pyrimidin-2-yl]-methylamino]butyl-methylamino]acetyl]amino]-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate;(4-methylphenyl)methanethiol

C48H64N10O6S2 — CID 176683281

About cyclohexyl N-[5-[2-[[2-[4-[[5-[2-[(1-amino-3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethoxy]pyrimidin-2-yl]-methylamino]butyl-methylamino]acetyl]amino]-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate;(4-methylphenyl)methanethiol

cyclohexyl N-[5-[2-[[2-[4-[[5-[2-[(1-amino-3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethoxy]pyrimidin-2-yl]-methylamino]butyl-methylamino]acetyl]amino]-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate;(4-methylphenyl)methanethiol (PubChem CID 176683281) has the molecular formula C48H64N10O6S2 and a molecular weight of 941.24 g/mol. Its IUPAC name is cyclohexyl N-[5-[2-[[2-[4-[[5-[2-[(1-amino-3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethoxy]pyrimidin-2-yl]-methylamino]butyl-methylamino]acetyl]amino]-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate;(4-methylphenyl)methanethiol.

Molecular Properties

• Compound Name: cyclohexyl N-[5-[2-[[2-[4-[[5-[2-[(1-amino-3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethoxy]pyrimidin-2-yl]-methylamino]butyl-methylamino]acetyl]amino]-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate;(4-methylphenyl)methanethiol
• PubChem CID: 176683281
• Molecular Formula: C48H64N10O6S2
• Molecular Weight: 941.24 g/mol
• Exact Mass: 940.45
• IUPAC Name: cyclohexyl N-[5-[2-[[2-[4-[[5-[2-[(1-amino-3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethoxy]pyrimidin-2-yl]-methylamino]butyl-methylamino]acetyl]amino]-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate;(4-methylphenyl)methanethiol
• SMILES: Cc1ccc(CS)cc1.Cc1ncc(-c2ccc3nc(NC(=O)CN(C)CCCCN(C)c4ncc(OCC(=O)NC(C(N)=O)C(C)(C)C)cn4)sc3c2)cc1NC(=O)OC1CCCCC1
• InChI: InChI=1S/C40H54N10O6S.C8H10S/c1-25-31(46-39(54)56-28-12-8-7-9-13-28)18-27(20-42-25)26-14-15-30-32(19-26)57-38(45-30)48-33(51)23-49(5)16-10-11-17-50(6)37-43-21-29(22-44-37)55-24-34(52)47-35(36(41)53)40(2,3)4;1-7-2-4-8(6-9)5-3-7/h14-15,18-22,28,35H,7-13,16-17,23-24H2,1-6H3,(H2,41,53)(H,46,54)(H,47,52)(H,45,48,51);2-5,9H,6H2,1H3
• InChIKey: ROFKHNPIGSAPLR-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 206.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.24
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclohexyl N-[5-[2-[[2-[4-[[5-[2-[(1-amino-3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethoxy]pyrimidin-2-yl]-methylamino]butyl-methylamino]acetyl]amino]-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate;(4-methylphenyl)methanethiol?

The IUPAC name of cyclohexyl N-[5-[2-[[2-[4-[[5-[2-[(1-amino-3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethoxy]pyrimidin-2-yl]-methylamino]butyl-methylamino]acetyl]amino]-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate;(4-methylphenyl)methanethiol (CID 176683281) is cyclohexyl N-[5-[2-[[2-[4-[[5-[2-[(1-amino-3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethoxy]pyrimidin-2-yl]-methylamino]butyl-methylamino]acetyl]amino]-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate;(4-methylphenyl)methanethiol.

What is the SMILES notation for cyclohexyl N-[5-[2-[[2-[4-[[5-[2-[(1-amino-3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethoxy]pyrimidin-2-yl]-methylamino]butyl-methylamino]acetyl]amino]-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate;(4-methylphenyl)methanethiol?

The canonical SMILES for cyclohexyl N-[5-[2-[[2-[4-[[5-[2-[(1-amino-3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethoxy]pyrimidin-2-yl]-methylamino]butyl-methylamino]acetyl]amino]-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate;(4-methylphenyl)methanethiol is Cc1ccc(CS)cc1.Cc1ncc(-c2ccc3nc(NC(=O)CN(C)CCCCN(C)c4ncc(OCC(=O)NC(C(N)=O)C(C)(C)C)cn4)sc3c2)cc1NC(=O)OC1CCCCC1.

What is the InChIKey of cyclohexyl N-[5-[2-[[2-[4-[[5-[2-[(1-amino-3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethoxy]pyrimidin-2-yl]-methylamino]butyl-methylamino]acetyl]amino]-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate;(4-methylphenyl)methanethiol?

The InChIKey is ROFKHNPIGSAPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N10O6S.C8H10S/c1-25-31(46-39(54)56-28-12-8-7-9-13-28)18-27(20-42-25)26-14-15-30-32(19-26)57-38(45-30)48-33(51)23-49(5)16-10-11-17-50(6)37-43-21-29(22-44-37)55-24-34(52)47-35(36(41)53)40(2,3)4;1-7-2-4-8(6-9)5-3-7/h14-15,18-22,28,35H,7-13,16-17,23-24H2,1-6H3,(H2,41,53)(H,46,54)(H,47,52)(H,45,48,51);2-5,9H,6H2,1H3.

What are the key properties of cyclohexyl N-[5-[2-[[2-[4-[[5-[2-[(1-amino-3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethoxy]pyrimidin-2-yl]-methylamino]butyl-methylamino]acetyl]amino]-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate;(4-methylphenyl)methanethiol?

cyclohexyl N-[5-[2-[[2-[4-[[5-[2-[(1-amino-3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethoxy]pyrimidin-2-yl]-methylamino]butyl-methylamino]acetyl]amino]-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate;(4-methylphenyl)methanethiol has a molecular weight of 941.24 g/mol, XLogP of 7.94, 18 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl N-[5-[2-[[2-[4-[[5-[2-[(1-amino-3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethoxy]pyrimidin-2-yl]-methylamino]butyl-methylamino]acetyl]amino]-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate;(4-methylphenyl)methanethiol is sourced from PubChem (CID 176683281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).