2-[2-[[5-[[3-[3-(2-aminopropan-2-yloxy)-2,2-dimethylpropoxy]-2,2-dimethylpropoxy]carbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoylamino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]ethyl N-[[5-[(2-amino-2-methylpropanoyl)amino]-1,3,3-trimethylcyclohexyl]methyl]carbamate

C47H85N9O9 — CID 143043615

About 2-[2-[[5-[[3-[3-(2-aminopropan-2-yloxy)-2,2-dimethylpropoxy]-2,2-dimethylpropoxy]carbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoylamino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]ethyl N-[[5-[(2-amino-2-methylpropanoyl)amino]-1,3,3-trimethylcyclohexyl]methyl]carbamate

2-[2-[[5-[[3-[3-(2-aminopropan-2-yloxy)-2,2-dimethylpropoxy]-2,2-dimethylpropoxy]carbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoylamino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]ethyl N-[[5-[(2-amino-2-methylpropanoyl)amino]-1,3,3-trimethylcyclohexyl]methyl]carbamate (PubChem CID 143043615) has the molecular formula C47H85N9O9 and a molecular weight of 920.25 g/mol. Its IUPAC name is 2-[2-[[5-[[3-[3-(2-aminopropan-2-yloxy)-2,2-dimethylpropoxy]-2,2-dimethylpropoxy]carbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoylamino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]ethyl N-[[5-[(2-amino-2-methylpropanoyl)amino]-1,3,3-trimethylcyclohexyl]methyl]carbamate.

Molecular Properties

• Compound Name: 2-[2-[[5-[[3-[3-(2-aminopropan-2-yloxy)-2,2-dimethylpropoxy]-2,2-dimethylpropoxy]carbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoylamino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]ethyl N-[[5-[(2-amino-2-methylpropanoyl)amino]-1,3,3-trimethylcyclohexyl]methyl]carbamate
• PubChem CID: 143043615
• Molecular Formula: C47H85N9O9
• Molecular Weight: 920.25 g/mol
• Exact Mass: 919.65
• IUPAC Name: 2-[2-[[5-[[3-[3-(2-aminopropan-2-yloxy)-2,2-dimethylpropoxy]-2,2-dimethylpropoxy]carbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoylamino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]ethyl N-[[5-[(2-amino-2-methylpropanoyl)amino]-1,3,3-trimethylcyclohexyl]methyl]carbamate
• SMILES: Cc1nc(NC(=O)NCC2(C)CC(NC(=O)OCC(C)(C)COCC(C)(C)COC(C)(C)N)CC(C)(C)C2)[nH]c(=O)c1CCOC(=O)NCC1(C)CC(NC(=O)C(C)(C)N)CC(C)(C)C1
• InChI: InChI=1S/C47H85N9O9/c1-30-33(16-17-63-38(60)51-25-47(15)20-31(18-40(2,3)23-47)53-35(58)44(10,11)48)34(57)55-36(52-30)56-37(59)50-24-46(14)21-32(19-41(4,5)22-46)54-39(61)64-28-42(6,7)26-62-27-43(8,9)29-65-45(12,13)49/h31-32H,16-29,48-49H2,1-15H3,(H,51,60)(H,53,58)(H,54,61)(H3,50,52,55,56,57,59)
• InChIKey: SZMRWZYGLGQNJQ-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 263.14 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	920.25
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[[3-[3-(2-aminopropan-2-yloxy)-2,2-dimethylpropoxy]-2,2-dimethylpropoxy]carbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoylamino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]ethyl N-[[5-[(2-amino-2-methylpropanoyl)amino]-1,3,3-trimethylcyclohexyl]methyl]carbamate?

The IUPAC name of 2-[2-[[5-[[3-[3-(2-aminopropan-2-yloxy)-2,2-dimethylpropoxy]-2,2-dimethylpropoxy]carbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoylamino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]ethyl N-[[5-[(2-amino-2-methylpropanoyl)amino]-1,3,3-trimethylcyclohexyl]methyl]carbamate (CID 143043615) is 2-[2-[[5-[[3-[3-(2-aminopropan-2-yloxy)-2,2-dimethylpropoxy]-2,2-dimethylpropoxy]carbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoylamino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]ethyl N-[[5-[(2-amino-2-methylpropanoyl)amino]-1,3,3-trimethylcyclohexyl]methyl]carbamate.

What is the SMILES notation for 2-[2-[[5-[[3-[3-(2-aminopropan-2-yloxy)-2,2-dimethylpropoxy]-2,2-dimethylpropoxy]carbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoylamino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]ethyl N-[[5-[(2-amino-2-methylpropanoyl)amino]-1,3,3-trimethylcyclohexyl]methyl]carbamate?

The canonical SMILES for 2-[2-[[5-[[3-[3-(2-aminopropan-2-yloxy)-2,2-dimethylpropoxy]-2,2-dimethylpropoxy]carbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoylamino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]ethyl N-[[5-[(2-amino-2-methylpropanoyl)amino]-1,3,3-trimethylcyclohexyl]methyl]carbamate is Cc1nc(NC(=O)NCC2(C)CC(NC(=O)OCC(C)(C)COCC(C)(C)COC(C)(C)N)CC(C)(C)C2)[nH]c(=O)c1CCOC(=O)NCC1(C)CC(NC(=O)C(C)(C)N)CC(C)(C)C1.

What is the InChIKey of 2-[2-[[5-[[3-[3-(2-aminopropan-2-yloxy)-2,2-dimethylpropoxy]-2,2-dimethylpropoxy]carbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoylamino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]ethyl N-[[5-[(2-amino-2-methylpropanoyl)amino]-1,3,3-trimethylcyclohexyl]methyl]carbamate?

The InChIKey is SZMRWZYGLGQNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H85N9O9/c1-30-33(16-17-63-38(60)51-25-47(15)20-31(18-40(2,3)23-47)53-35(58)44(10,11)48)34(57)55-36(52-30)56-37(59)50-24-46(14)21-32(19-41(4,5)22-46)54-39(61)64-28-42(6,7)26-62-27-43(8,9)29-65-45(12,13)49/h31-32H,16-29,48-49H2,1-15H3,(H,51,60)(H,53,58)(H,54,61)(H3,50,52,55,56,57,59).

What are the key properties of 2-[2-[[5-[[3-[3-(2-aminopropan-2-yloxy)-2,2-dimethylpropoxy]-2,2-dimethylpropoxy]carbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoylamino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]ethyl N-[[5-[(2-amino-2-methylpropanoyl)amino]-1,3,3-trimethylcyclohexyl]methyl]carbamate?

2-[2-[[5-[[3-[3-(2-aminopropan-2-yloxy)-2,2-dimethylpropoxy]-2,2-dimethylpropoxy]carbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoylamino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]ethyl N-[[5-[(2-amino-2-methylpropanoyl)amino]-1,3,3-trimethylcyclohexyl]methyl]carbamate has a molecular weight of 920.25 g/mol, XLogP of 6.00, 20 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5-[[3-[3-(2-aminopropan-2-yloxy)-2,2-dimethylpropoxy]-2,2-dimethylpropoxy]carbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoylamino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]ethyl N-[[5-[(2-amino-2-methylpropanoyl)amino]-1,3,3-trimethylcyclohexyl]methyl]carbamate is sourced from PubChem (CID 143043615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).