tert-butyl N-[3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]-3-methylthiophen-2-yl]propylcarbamoylamino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C26H39N5O6S2 — CID 87182660

About tert-butyl N-[3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]-3-methylthiophen-2-yl]propylcarbamoylamino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]-3-methylthiophen-2-yl]propylcarbamoylamino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 87182660) has the molecular formula C26H39N5O6S2 and a molecular weight of 581.76 g/mol. Its IUPAC name is tert-butyl N-[3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]-3-methylthiophen-2-yl]propylcarbamoylamino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]-3-methylthiophen-2-yl]propylcarbamoylamino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 87182660
• Molecular Formula: C26H39N5O6S2
• Molecular Weight: 581.76 g/mol
• Exact Mass: 581.23
• IUPAC Name: tert-butyl N-[3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]-3-methylthiophen-2-yl]propylcarbamoylamino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CC(=O)Nc1nc(CCc2cc(C)c(CCCNC(=O)NN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)s2)cs1
• InChI: InChI=1S/C26H39N5O6S2/c1-16-14-19(12-11-18-15-38-22(29-18)28-17(2)32)39-20(16)10-9-13-27-21(33)30-31(23(34)36-25(3,4)5)24(35)37-26(6,7)8/h14-15H,9-13H2,1-8H3,(H2,27,30,33)(H,28,29,32)
• InChIKey: IFIXGVVWVUWNBQ-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 138.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.76
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]-3-methylthiophen-2-yl]propylcarbamoylamino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]-3-methylthiophen-2-yl]propylcarbamoylamino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 87182660) is tert-butyl N-[3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]-3-methylthiophen-2-yl]propylcarbamoylamino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]-3-methylthiophen-2-yl]propylcarbamoylamino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]-3-methylthiophen-2-yl]propylcarbamoylamino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(=O)Nc1nc(CCc2cc(C)c(CCCNC(=O)NN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)s2)cs1.

What is the InChIKey of tert-butyl N-[3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]-3-methylthiophen-2-yl]propylcarbamoylamino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is IFIXGVVWVUWNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O6S2/c1-16-14-19(12-11-18-15-38-22(29-18)28-17(2)32)39-20(16)10-9-13-27-21(33)30-31(23(34)36-25(3,4)5)24(35)37-26(6,7)8/h14-15H,9-13H2,1-8H3,(H2,27,30,33)(H,28,29,32).

What are the key properties of tert-butyl N-[3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]-3-methylthiophen-2-yl]propylcarbamoylamino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]-3-methylthiophen-2-yl]propylcarbamoylamino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 581.76 g/mol, XLogP of 5.58, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]-3-methylthiophen-2-yl]propylcarbamoylamino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 87182660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).