tert-butyl N-[3-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]carbamate

C39H48F2N6O6S2 — CID 175188101

About tert-butyl N-[3-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]carbamate

tert-butyl N-[3-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]carbamate (PubChem CID 175188101) has the molecular formula C39H48F2N6O6S2 and a molecular weight of 798.98 g/mol. Its IUPAC name is tert-butyl N-[3-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]carbamate
• PubChem CID: 175188101
• Molecular Formula: C39H48F2N6O6S2
• Molecular Weight: 798.98 g/mol
• Exact Mass: 798.30
• IUPAC Name: tert-butyl N-[3-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]carbamate
• SMILES: Cc1ncsc1-c1ccc(C(CC(=O)NCCCCCCNC(=O)COc2c(-c3csc(N4CCOCC4)n3)ccc(F)c2F)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C39H48F2N6O6S2/c1-25-36(55-24-44-25)27-11-9-26(10-12-27)30(46-38(50)53-39(2,3)4)21-32(48)42-15-7-5-6-8-16-43-33(49)22-52-35-28(13-14-29(40)34(35)41)31-23-54-37(45-31)47-17-19-51-20-18-47/h9-14,23-24,30H,5-8,15-22H2,1-4H3,(H,42,48)(H,43,49)(H,46,50)
• InChIKey: LHOHFLJGZUJMEI-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 144.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.98
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]carbamate?

The IUPAC name of tert-butyl N-[3-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]carbamate (CID 175188101) is tert-butyl N-[3-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]carbamate is Cc1ncsc1-c1ccc(C(CC(=O)NCCCCCCNC(=O)COc2c(-c3csc(N4CCOCC4)n3)ccc(F)c2F)NC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[3-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]carbamate?

The InChIKey is LHOHFLJGZUJMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48F2N6O6S2/c1-25-36(55-24-44-25)27-11-9-26(10-12-27)30(46-38(50)53-39(2,3)4)21-32(48)42-15-7-5-6-8-16-43-33(49)22-52-35-28(13-14-29(40)34(35)41)31-23-54-37(45-31)47-17-19-51-20-18-47/h9-14,23-24,30H,5-8,15-22H2,1-4H3,(H,42,48)(H,43,49)(H,46,50).

What are the key properties of tert-butyl N-[3-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]carbamate?

tert-butyl N-[3-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]carbamate has a molecular weight of 798.98 g/mol, XLogP of 7.18, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]carbamate is sourced from PubChem (CID 175188101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).