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

C31H47N7O6S — CID 91327511

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

[1-[4-[2-[2-acetamido-5-[(4-carbamoylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate (PubChem CID 91327511) has the molecular formula C31H47N7O6S and a molecular weight of 645.83 g/mol. Its IUPAC name is [1-[4-[2-[2-acetamido-5-[(4-carbamoylpiperidin-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-[(4-carbamoylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate
• PubChem CID: 91327511
• Molecular Formula: C31H47N7O6S
• Molecular Weight: 645.83 g/mol
• Exact Mass: 645.33
• IUPAC Name: [1-[4-[2-[2-acetamido-5-[(4-carbamoylpiperidin-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(N)=O)CC2)s1
• InChI: InChI=1S/C31H47N7O6S/c1-19(39)34-27-35-23(24(45-27)18-38-16-14-21(15-17-38)25(32)40)13-10-20-8-11-22(12-9-20)36-31(29(2,3)4,43-26(33)41)44-28(42)37-30(5,6)7/h8-9,11-12,21,36H,10,13-18H2,1-7H3,(H2,32,40)(H2,33,41)(H,37,42)(H,34,35,39)
• InChIKey: MILLEUOCGPDYHC-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 191.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.83
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	5
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-[(4-carbamoylpiperidin-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-[(4-carbamoylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate (CID 91327511) is [1-[4-[2-[2-acetamido-5-[(4-carbamoylpiperidin-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-[(4-carbamoylpiperidin-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-[(4-carbamoylpiperidin-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(N)=O)CC2)s1.

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

The InChIKey is MILLEUOCGPDYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N7O6S/c1-19(39)34-27-35-23(24(45-27)18-38-16-14-21(15-17-38)25(32)40)13-10-20-8-11-22(12-9-20)36-31(29(2,3)4,43-26(33)41)44-28(42)37-30(5,6)7/h8-9,11-12,21,36H,10,13-18H2,1-7H3,(H2,32,40)(H2,33,41)(H,37,42)(H,34,35,39).

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

[1-[4-[2-[2-acetamido-5-[(4-carbamoylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate has a molecular weight of 645.83 g/mol, XLogP of 4.32, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[2-[2-acetamido-5-[(4-carbamoylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate is sourced from PubChem (CID 91327511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).