propan-2-yl N-[(3R,6S)-6-[5-[2-(tert-butylsulfamoyl)-4-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]oxan-3-yl]carbamate

C31H43N5O6S2 — CID 155425623

About propan-2-yl N-[(3R,6S)-6-[5-[2-(tert-butylsulfamoyl)-4-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]oxan-3-yl]carbamate

propan-2-yl N-[(3R,6S)-6-[5-[2-(tert-butylsulfamoyl)-4-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]oxan-3-yl]carbamate (PubChem CID 155425623) has the molecular formula C31H43N5O6S2 and a molecular weight of 645.85 g/mol. Its IUPAC name is propan-2-yl N-[(3R,6S)-6-[5-[2-(tert-butylsulfamoyl)-4-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]oxan-3-yl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[(3R,6S)-6-[5-[2-(tert-butylsulfamoyl)-4-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]oxan-3-yl]carbamate
• PubChem CID: 155425623
• Molecular Formula: C31H43N5O6S2
• Molecular Weight: 645.85 g/mol
• Exact Mass: 645.27
• IUPAC Name: propan-2-yl N-[(3R,6S)-6-[5-[2-(tert-butylsulfamoyl)-4-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]oxan-3-yl]carbamate
• SMILES: C=C/C=C(\C=C/C)CNC(=O)Nc1ccc(-c2cnc([C@@H]3CC[C@@H](NC(=O)OC(C)C)CO3)s2)c(S(=O)(=O)NC(C)(C)C)c1
• InChI: InChI=1S/C31H43N5O6S2/c1-8-10-21(11-9-2)17-33-29(37)34-22-12-14-24(27(16-22)44(39,40)36-31(5,6)7)26-18-32-28(43-26)25-15-13-23(19-41-25)35-30(38)42-20(3)4/h8-12,14,16,18,20,23,25,36H,1,13,15,17,19H2,2-7H3,(H,35,38)(H2,33,34,37)/b11-9-,21-10+/t23-,25+/m1/s1
• InChIKey: WZWSMUNSZNPWER-JTFQYRCJSA-N
• XLogP: 6.05
• TPSA: 147.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.85
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(3R,6S)-6-[5-[2-(tert-butylsulfamoyl)-4-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]oxan-3-yl]carbamate?

The IUPAC name of propan-2-yl N-[(3R,6S)-6-[5-[2-(tert-butylsulfamoyl)-4-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]oxan-3-yl]carbamate (CID 155425623) is propan-2-yl N-[(3R,6S)-6-[5-[2-(tert-butylsulfamoyl)-4-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]oxan-3-yl]carbamate.

What is the SMILES notation for propan-2-yl N-[(3R,6S)-6-[5-[2-(tert-butylsulfamoyl)-4-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]oxan-3-yl]carbamate?

The canonical SMILES for propan-2-yl N-[(3R,6S)-6-[5-[2-(tert-butylsulfamoyl)-4-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]oxan-3-yl]carbamate is C=C/C=C(\C=C/C)CNC(=O)Nc1ccc(-c2cnc([C@@H]3CC[C@@H](NC(=O)OC(C)C)CO3)s2)c(S(=O)(=O)NC(C)(C)C)c1.

What is the InChIKey of propan-2-yl N-[(3R,6S)-6-[5-[2-(tert-butylsulfamoyl)-4-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]oxan-3-yl]carbamate?

The InChIKey is WZWSMUNSZNPWER-JTFQYRCJSA-N. The full InChI is InChI=1S/C31H43N5O6S2/c1-8-10-21(11-9-2)17-33-29(37)34-22-12-14-24(27(16-22)44(39,40)36-31(5,6)7)26-18-32-28(43-26)25-15-13-23(19-41-25)35-30(38)42-20(3)4/h8-12,14,16,18,20,23,25,36H,1,13,15,17,19H2,2-7H3,(H,35,38)(H2,33,34,37)/b11-9-,21-10+/t23-,25+/m1/s1.

What are the key properties of propan-2-yl N-[(3R,6S)-6-[5-[2-(tert-butylsulfamoyl)-4-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]oxan-3-yl]carbamate?

propan-2-yl N-[(3R,6S)-6-[5-[2-(tert-butylsulfamoyl)-4-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]oxan-3-yl]carbamate has a molecular weight of 645.85 g/mol, XLogP of 6.05, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[(3R,6S)-6-[5-[2-(tert-butylsulfamoyl)-4-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]oxan-3-yl]carbamate is sourced from PubChem (CID 155425623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).