propan-2-yl N-[(3R,6S)-6-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]oxan-3-yl]sulfanylcarbamate

C30H39N5O6S3 — CID 139296097

About propan-2-yl N-[(3R,6S)-6-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]oxan-3-yl]sulfanylcarbamate

propan-2-yl N-[(3R,6S)-6-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]oxan-3-yl]sulfanylcarbamate (PubChem CID 139296097) has the molecular formula C30H39N5O6S3 and a molecular weight of 661.87 g/mol. Its IUPAC name is propan-2-yl N-[(3R,6S)-6-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]oxan-3-yl]sulfanylcarbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[(3R,6S)-6-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]oxan-3-yl]sulfanylcarbamate
• PubChem CID: 139296097
• Molecular Formula: C30H39N5O6S3
• Molecular Weight: 661.87 g/mol
• Exact Mass: 661.21
• IUPAC Name: propan-2-yl N-[(3R,6S)-6-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]oxan-3-yl]sulfanylcarbamate
• SMILES: CC(C)OC(=O)NS[C@@H]1CC[C@@H](c2ncc(-c3ccc(NC(=O)NCc4ccccc4)cc3S(=O)(=O)NC(C)(C)C)s2)OC1
• InChI: InChI=1S/C30H39N5O6S3/c1-19(2)41-29(37)34-43-22-12-14-24(40-18-22)27-31-17-25(42-27)23-13-11-21(15-26(23)44(38,39)35-30(3,4)5)33-28(36)32-16-20-9-7-6-8-10-20/h6-11,13,15,17,19,22,24,35H,12,14,16,18H2,1-5H3,(H,34,37)(H2,32,33,36)/t22-,24+/m1/s1
• InChIKey: SHFMTFNCUDYUFQ-VWNXMTODSA-N
• XLogP: 6.21
• TPSA: 147.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.87
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(3R,6S)-6-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]oxan-3-yl]sulfanylcarbamate?

The IUPAC name of propan-2-yl N-[(3R,6S)-6-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]oxan-3-yl]sulfanylcarbamate (CID 139296097) is propan-2-yl N-[(3R,6S)-6-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]oxan-3-yl]sulfanylcarbamate.

What is the SMILES notation for propan-2-yl N-[(3R,6S)-6-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]oxan-3-yl]sulfanylcarbamate?

The canonical SMILES for propan-2-yl N-[(3R,6S)-6-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]oxan-3-yl]sulfanylcarbamate is CC(C)OC(=O)NS[C@@H]1CC[C@@H](c2ncc(-c3ccc(NC(=O)NCc4ccccc4)cc3S(=O)(=O)NC(C)(C)C)s2)OC1.

What is the InChIKey of propan-2-yl N-[(3R,6S)-6-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]oxan-3-yl]sulfanylcarbamate?

The InChIKey is SHFMTFNCUDYUFQ-VWNXMTODSA-N. The full InChI is InChI=1S/C30H39N5O6S3/c1-19(2)41-29(37)34-43-22-12-14-24(40-18-22)27-31-17-25(42-27)23-13-11-21(15-26(23)44(38,39)35-30(3,4)5)33-28(36)32-16-20-9-7-6-8-10-20/h6-11,13,15,17,19,22,24,35H,12,14,16,18H2,1-5H3,(H,34,37)(H2,32,33,36)/t22-,24+/m1/s1.

What are the key properties of propan-2-yl N-[(3R,6S)-6-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]oxan-3-yl]sulfanylcarbamate?

propan-2-yl N-[(3R,6S)-6-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]oxan-3-yl]sulfanylcarbamate has a molecular weight of 661.87 g/mol, XLogP of 6.21, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[(3R,6S)-6-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]oxan-3-yl]sulfanylcarbamate is sourced from PubChem (CID 139296097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).