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

C29H42N6O6S — CID 90945844

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

[1-[4-[2-[2-acetamido-5-[3-(dimethylamino)-3-oxoprop-1-enyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate (PubChem CID 90945844) has the molecular formula C29H42N6O6S and a molecular weight of 602.76 g/mol. Its IUPAC name is [1-[4-[2-[2-acetamido-5-[3-(dimethylamino)-3-oxoprop-1-enyl]-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-[3-(dimethylamino)-3-oxoprop-1-enyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate
• PubChem CID: 90945844
• Molecular Formula: C29H42N6O6S
• Molecular Weight: 602.76 g/mol
• Exact Mass: 602.29
• IUPAC Name: [1-[4-[2-[2-acetamido-5-[3-(dimethylamino)-3-oxoprop-1-enyl]-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(C=CC(=O)N(C)C)s1
• InChI: InChI=1S/C29H42N6O6S/c1-18(36)31-25-32-21(22(42-25)16-17-23(37)35(8)9)15-12-19-10-13-20(14-11-19)33-29(27(2,3)4,40-24(30)38)41-26(39)34-28(5,6)7/h10-11,13-14,16-17,33H,12,15H2,1-9H3,(H2,30,38)(H,34,39)(H,31,32,36)
• InChIKey: PJWAYGBVNZHGET-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 164.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.76
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[4-[2-[2-acetamido-5-[3-(dimethylamino)-3-oxoprop-1-enyl]-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-[3-(dimethylamino)-3-oxoprop-1-enyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate (CID 90945844) is [1-[4-[2-[2-acetamido-5-[3-(dimethylamino)-3-oxoprop-1-enyl]-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-[3-(dimethylamino)-3-oxoprop-1-enyl]-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-[3-(dimethylamino)-3-oxoprop-1-enyl]-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(C=CC(=O)N(C)C)s1.

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

The InChIKey is PJWAYGBVNZHGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N6O6S/c1-18(36)31-25-32-21(22(42-25)16-17-23(37)35(8)9)15-12-19-10-13-20(14-11-19)33-29(27(2,3)4,40-24(30)38)41-26(39)34-28(5,6)7/h10-11,13-14,16-17,33H,12,15H2,1-9H3,(H2,30,38)(H,34,39)(H,31,32,36).

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

[1-[4-[2-[2-acetamido-5-[3-(dimethylamino)-3-oxoprop-1-enyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate has a molecular weight of 602.76 g/mol, XLogP of 4.72, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[2-[2-acetamido-5-[3-(dimethylamino)-3-oxoprop-1-enyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate is sourced from PubChem (CID 90945844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).