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

C30H39N5O6S2 — CID 138462642

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

propan-2-yl N-[(3S,6R)-6-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]oxan-3-yl]carbamate (PubChem CID 138462642) has the molecular formula C30H39N5O6S2 and a molecular weight of 629.81 g/mol. Its IUPAC name is propan-2-yl N-[(3S,6R)-6-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]oxan-3-yl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[(3S,6R)-6-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]oxan-3-yl]carbamate
• PubChem CID: 138462642
• Molecular Formula: C30H39N5O6S2
• Molecular Weight: 629.81 g/mol
• Exact Mass: 629.23
• IUPAC Name: propan-2-yl N-[(3S,6R)-6-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]oxan-3-yl]carbamate
• SMILES: CC(C)OC(=O)N[C@H]1CC[C@H](c2ncc(-c3ccc(NC(=O)NCc4ccccc4)cc3S(=O)(=O)NC(C)(C)C)s2)OC1
• InChI: InChI=1S/C30H39N5O6S2/c1-19(2)41-29(37)34-22-12-14-24(40-18-22)27-31-17-25(42-27)23-13-11-21(15-26(23)43(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+/m0/s1
• InChIKey: OEMNWLSWHODVFU-LADGPHEKSA-N
• XLogP: 5.56
• TPSA: 147.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.81
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of propan-2-yl N-[(3S,6R)-6-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]oxan-3-yl]carbamate (CID 138462642) is propan-2-yl N-[(3S,6R)-6-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]oxan-3-yl]carbamate.

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

The canonical SMILES for propan-2-yl N-[(3S,6R)-6-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]oxan-3-yl]carbamate is CC(C)OC(=O)N[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-[(3S,6R)-6-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]oxan-3-yl]carbamate?

The InChIKey is OEMNWLSWHODVFU-LADGPHEKSA-N. The full InChI is InChI=1S/C30H39N5O6S2/c1-19(2)41-29(37)34-22-12-14-24(40-18-22)27-31-17-25(42-27)23-13-11-21(15-26(23)43(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+/m0/s1.

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

propan-2-yl N-[(3S,6R)-6-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]oxan-3-yl]carbamate has a molecular weight of 629.81 g/mol, XLogP of 5.56, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[(3S,6R)-6-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]oxan-3-yl]carbamate is sourced from PubChem (CID 138462642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).