tert-butyl N-[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-sulfanyl-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamate

C18H32N4O4S3 — CID 22726938

About tert-butyl N-[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-sulfanyl-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamate

tert-butyl N-[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-sulfanyl-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamate (PubChem CID 22726938) has the molecular formula C18H32N4O4S3 and a molecular weight of 464.68 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-sulfanyl-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-sulfanyl-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamate
• PubChem CID: 22726938
• Molecular Formula: C18H32N4O4S3
• Molecular Weight: 464.68 g/mol
• Exact Mass: 464.16
• IUPAC Name: tert-butyl N-[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-sulfanyl-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCNc1nc(CSCCNC(=O)OC(C)(C)C)c(S)s1
• InChI: InChI=1S/C18H32N4O4S3/c1-17(2,3)25-15(23)20-8-7-19-14-22-12(13(27)29-14)11-28-10-9-21-16(24)26-18(4,5)6/h27H,7-11H2,1-6H3,(H,19,22)(H,20,23)(H,21,24)
• InChIKey: VBDPFPLLLKZRLZ-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 101.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.68
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-sulfanyl-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-sulfanyl-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamate (CID 22726938) is tert-butyl N-[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-sulfanyl-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-sulfanyl-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-sulfanyl-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCNc1nc(CSCCNC(=O)OC(C)(C)C)c(S)s1.

What is the InChIKey of tert-butyl N-[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-sulfanyl-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamate?

The InChIKey is VBDPFPLLLKZRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O4S3/c1-17(2,3)25-15(23)20-8-7-19-14-22-12(13(27)29-14)11-28-10-9-21-16(24)26-18(4,5)6/h27H,7-11H2,1-6H3,(H,19,22)(H,20,23)(H,21,24).

What are the key properties of tert-butyl N-[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-sulfanyl-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamate?

tert-butyl N-[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-sulfanyl-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamate has a molecular weight of 464.68 g/mol, XLogP of 4.13, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-sulfanyl-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamate is sourced from PubChem (CID 22726938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).