tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamimidoyl]carbamate

C30H42N6O6S2 — CID 167710263

About tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamimidoyl]carbamate

tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamimidoyl]carbamate (PubChem CID 167710263) has the molecular formula C30H42N6O6S2 and a molecular weight of 646.84 g/mol. Its IUPAC name is tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamimidoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamimidoyl]carbamate
• PubChem CID: 167710263
• Molecular Formula: C30H42N6O6S2
• Molecular Weight: 646.84 g/mol
• Exact Mass: 646.26
• IUPAC Name: tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamimidoyl]carbamate
• SMILES: C#CCCC(=O)NCCc1nc(-c2nc(C(=O)CCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cs2)cs1
• InChI: InChI=1S/C30H42N6O6S2/c1-8-9-14-23(38)31-17-15-24-33-21(19-43-24)25-34-20(18-44-25)22(37)13-11-10-12-16-32-26(35-27(39)41-29(2,3)4)36-28(40)42-30(5,6)7/h1,18-19H,9-17H2,2-7H3,(H,31,38)(H2,32,35,36,39,40)
• InChIKey: SSUOYYCNGOMKEH-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 160.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	646.84
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamimidoyl]carbamate?

The IUPAC name of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamimidoyl]carbamate (CID 167710263) is tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamimidoyl]carbamate.

What is the SMILES notation for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamimidoyl]carbamate?

The canonical SMILES for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamimidoyl]carbamate is C#CCCC(=O)NCCc1nc(-c2nc(C(=O)CCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cs2)cs1.

What is the InChIKey of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamimidoyl]carbamate?

The InChIKey is SSUOYYCNGOMKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O6S2/c1-8-9-14-23(38)31-17-15-24-33-21(19-43-24)25-34-20(18-44-25)22(37)13-11-10-12-16-32-26(35-27(39)41-29(2,3)4)36-28(40)42-30(5,6)7/h1,18-19H,9-17H2,2-7H3,(H,31,38)(H2,32,35,36,39,40).

What are the key properties of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamimidoyl]carbamate?

tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamimidoyl]carbamate has a molecular weight of 646.84 g/mol, XLogP of 5.49, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamimidoyl]carbamate is sourced from PubChem (CID 167710263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).