[1-[4-[2-[2-acetamido-5-[[(3R)-3-(dimethylcarbamoyl)piperidin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate

C33H51N7O6S — CID 91276768

About [1-[4-[2-[2-acetamido-5-[[(3R)-3-(dimethylcarbamoyl)piperidin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate

[1-[4-[2-[2-acetamido-5-[[(3R)-3-(dimethylcarbamoyl)piperidin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate (PubChem CID 91276768) has the molecular formula C33H51N7O6S and a molecular weight of 673.88 g/mol. Its IUPAC name is [1-[4-[2-[2-acetamido-5-[[(3R)-3-(dimethylcarbamoyl)piperidin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate.

Molecular Properties

• Compound Name: [1-[4-[2-[2-acetamido-5-[[(3R)-3-(dimethylcarbamoyl)piperidin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate
• PubChem CID: 91276768
• Molecular Formula: C33H51N7O6S
• Molecular Weight: 673.88 g/mol
• Exact Mass: 673.36
• IUPAC Name: [1-[4-[2-[2-acetamido-5-[[(3R)-3-(dimethylcarbamoyl)piperidin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate
• SMILES: CC(=O)Nc1nc(CCc2ccc(NC(OC(N)=O)(OC(=O)NC(C)(C)C)C(C)(C)C)cc2)c(CN2CCC[C@@H](C(=O)N(C)C)C2)s1
• InChI: InChI=1S/C33H51N7O6S/c1-21(41)35-29-36-25(26(47-29)20-40-18-10-11-23(19-40)27(42)39(8)9)17-14-22-12-15-24(16-13-22)37-33(31(2,3)4,45-28(34)43)46-30(44)38-32(5,6)7/h12-13,15-16,23,37H,10-11,14,17-20H2,1-9H3,(H2,34,43)(H,38,44)(H,35,36,41)/t23-,33?/m1/s1
• InChIKey: PDRUVTVMBVAOHW-PXWGLLCJSA-N
• XLogP: 4.92
• TPSA: 168.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.88
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 [1-[4-[2-[2-acetamido-5-[[(3R)-3-(dimethylcarbamoyl)piperidin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate?

The IUPAC name of [1-[4-[2-[2-acetamido-5-[[(3R)-3-(dimethylcarbamoyl)piperidin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate (CID 91276768) is [1-[4-[2-[2-acetamido-5-[[(3R)-3-(dimethylcarbamoyl)piperidin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate.

What is the SMILES notation for [1-[4-[2-[2-acetamido-5-[[(3R)-3-(dimethylcarbamoyl)piperidin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate?

The canonical SMILES for [1-[4-[2-[2-acetamido-5-[[(3R)-3-(dimethylcarbamoyl)piperidin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate is CC(=O)Nc1nc(CCc2ccc(NC(OC(N)=O)(OC(=O)NC(C)(C)C)C(C)(C)C)cc2)c(CN2CCC[C@@H](C(=O)N(C)C)C2)s1.

What is the InChIKey of [1-[4-[2-[2-acetamido-5-[[(3R)-3-(dimethylcarbamoyl)piperidin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate?

The InChIKey is PDRUVTVMBVAOHW-PXWGLLCJSA-N. The full InChI is InChI=1S/C33H51N7O6S/c1-21(41)35-29-36-25(26(47-29)20-40-18-10-11-23(19-40)27(42)39(8)9)17-14-22-12-15-24(16-13-22)37-33(31(2,3)4,45-28(34)43)46-30(44)38-32(5,6)7/h12-13,15-16,23,37H,10-11,14,17-20H2,1-9H3,(H2,34,43)(H,38,44)(H,35,36,41)/t23-,33?/m1/s1.

What are the key properties of [1-[4-[2-[2-acetamido-5-[[(3R)-3-(dimethylcarbamoyl)piperidin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate?

[1-[4-[2-[2-acetamido-5-[[(3R)-3-(dimethylcarbamoyl)piperidin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate has a molecular weight of 673.88 g/mol, XLogP of 4.92, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[2-[2-acetamido-5-[[(3R)-3-(dimethylcarbamoyl)piperidin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate is sourced from PubChem (CID 91276768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).