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

C25H35N5O6S — CID 87182917

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

tert-butyl N-[[3-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]methylcarbamoylamino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 87182917) has the molecular formula C25H35N5O6S and a molecular weight of 533.65 g/mol. Its IUPAC name is tert-butyl N-[[3-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]methylcarbamoylamino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[3-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]methylcarbamoylamino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 87182917
• Molecular Formula: C25H35N5O6S
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.23
• IUPAC Name: tert-butyl N-[[3-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]methylcarbamoylamino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CC(=O)Nc1nc(CCc2cccc(CNC(=O)NN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2)cs1
• InChI: InChI=1S/C25H35N5O6S/c1-16(31)27-21-28-19(15-37-21)12-11-17-9-8-10-18(13-17)14-26-20(32)29-30(22(33)35-24(2,3)4)23(34)36-25(5,6)7/h8-10,13,15H,11-12,14H2,1-7H3,(H2,26,29,32)(H,27,28,31)
• InChIKey: QCWNEXRUWCHCQX-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 138.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[[3-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]methylcarbamoylamino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 87182917) is tert-butyl N-[[3-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]methylcarbamoylamino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

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

The canonical SMILES for tert-butyl N-[[3-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]methylcarbamoylamino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(=O)Nc1nc(CCc2cccc(CNC(=O)NN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2)cs1.

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

The InChIKey is QCWNEXRUWCHCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O6S/c1-16(31)27-21-28-19(15-37-21)12-11-17-9-8-10-18(13-17)14-26-20(32)29-30(22(33)35-24(2,3)4)23(34)36-25(5,6)7/h8-10,13,15H,11-12,14H2,1-7H3,(H2,26,29,32)(H,27,28,31).

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

tert-butyl N-[[3-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]methylcarbamoylamino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 533.65 g/mol, XLogP of 4.77, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[3-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]methylcarbamoylamino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 87182917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).