tert-butyl N-[(5S)-5-azido-6-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylcarbamothioylamino]hexyl]carbamate

C25H40N6O5S2 — CID 11671376

About tert-butyl N-[(5S)-5-azido-6-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylcarbamothioylamino]hexyl]carbamate

tert-butyl N-[(5S)-5-azido-6-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylcarbamothioylamino]hexyl]carbamate (PubChem CID 11671376) has the molecular formula C25H40N6O5S2 and a molecular weight of 568.77 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5-azido-6-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylcarbamothioylamino]hexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(5S)-5-azido-6-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylcarbamothioylamino]hexyl]carbamate
• PubChem CID: 11671376
• Molecular Formula: C25H40N6O5S2
• Molecular Weight: 568.77 g/mol
• Exact Mass: 568.25
• IUPAC Name: tert-butyl N-[(5S)-5-azido-6-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylcarbamothioylamino]hexyl]carbamate
• SMILES: Cc1c(C)c(S(=O)(=O)NC(=S)NC[C@H](CCCCNC(=O)OC(C)(C)C)N=[N+]=[N-])c(C)c2c1OC(C)(C)C2
• InChI: InChI=1S/C25H40N6O5S2/c1-15-16(2)21(17(3)19-13-25(7,8)35-20(15)19)38(33,34)30-22(37)28-14-18(29-31-26)11-9-10-12-27-23(32)36-24(4,5)6/h18H,9-14H2,1-8H3,(H,27,32)(H2,28,30,37)/t18-/m0/s1
• InChIKey: JMRIEIVFFHLFRL-SFHVURJKSA-N
• XLogP: 4.85
• TPSA: 154.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.77
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-5-azido-6-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylcarbamothioylamino]hexyl]carbamate?

The IUPAC name of tert-butyl N-[(5S)-5-azido-6-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylcarbamothioylamino]hexyl]carbamate (CID 11671376) is tert-butyl N-[(5S)-5-azido-6-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylcarbamothioylamino]hexyl]carbamate.

What is the SMILES notation for tert-butyl N-[(5S)-5-azido-6-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylcarbamothioylamino]hexyl]carbamate?

The canonical SMILES for tert-butyl N-[(5S)-5-azido-6-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylcarbamothioylamino]hexyl]carbamate is Cc1c(C)c(S(=O)(=O)NC(=S)NC[C@H](CCCCNC(=O)OC(C)(C)C)N=[N+]=[N-])c(C)c2c1OC(C)(C)C2.

What is the InChIKey of tert-butyl N-[(5S)-5-azido-6-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylcarbamothioylamino]hexyl]carbamate?

The InChIKey is JMRIEIVFFHLFRL-SFHVURJKSA-N. The full InChI is InChI=1S/C25H40N6O5S2/c1-15-16(2)21(17(3)19-13-25(7,8)35-20(15)19)38(33,34)30-22(37)28-14-18(29-31-26)11-9-10-12-27-23(32)36-24(4,5)6/h18H,9-14H2,1-8H3,(H,27,32)(H2,28,30,37)/t18-/m0/s1.

What are the key properties of tert-butyl N-[(5S)-5-azido-6-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylcarbamothioylamino]hexyl]carbamate?

tert-butyl N-[(5S)-5-azido-6-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylcarbamothioylamino]hexyl]carbamate has a molecular weight of 568.77 g/mol, XLogP of 4.85, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5S)-5-azido-6-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylcarbamothioylamino]hexyl]carbamate is sourced from PubChem (CID 11671376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).