methyl 5-amino-2-[[3-(difluoromethoxy)-4-[3-[7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]benzoyl]amino]-5-oxopentanoate

C33H35F6N5O5S — CID 172535404

About methyl 5-amino-2-[[3-(difluoromethoxy)-4-[3-[7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]benzoyl]amino]-5-oxopentanoate

methyl 5-amino-2-[[3-(difluoromethoxy)-4-[3-[7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]benzoyl]amino]-5-oxopentanoate (PubChem CID 172535404) has the molecular formula C33H35F6N5O5S and a molecular weight of 727.73 g/mol. Its IUPAC name is methyl 5-amino-2-[[3-(difluoromethoxy)-4-[3-[7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]benzoyl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: methyl 5-amino-2-[[3-(difluoromethoxy)-4-[3-[7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]benzoyl]amino]-5-oxopentanoate
• PubChem CID: 172535404
• Molecular Formula: C33H35F6N5O5S
• Molecular Weight: 727.73 g/mol
• Exact Mass: 727.23
• IUPAC Name: methyl 5-amino-2-[[3-(difluoromethoxy)-4-[3-[7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]benzoyl]amino]-5-oxopentanoate
• SMILES: COC(=O)C(CCC(N)=O)NC(=O)c1ccc(NCC#Cc2sc3c(NC4CCN(C)CC4F)cccc3c2CC(F)(F)F)c(OC(F)F)c1
• InChI: InChI=1S/C33H35F6N5O5S/c1-44-14-12-22(21(34)17-44)42-24-6-3-5-19-20(16-33(37,38)39)27(50-29(19)24)7-4-13-41-23-9-8-18(15-26(23)49-32(35)36)30(46)43-25(31(47)48-2)10-11-28(40)45/h3,5-6,8-9,15,21-22,25,32,41-42H,10-14,16-17H2,1-2H3,(H2,40,45)(H,43,46)
• InChIKey: KQYRIYWFQUAWKN-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 135.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.73
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-[[3-(difluoromethoxy)-4-[3-[7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]benzoyl]amino]-5-oxopentanoate?

The IUPAC name of methyl 5-amino-2-[[3-(difluoromethoxy)-4-[3-[7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]benzoyl]amino]-5-oxopentanoate (CID 172535404) is methyl 5-amino-2-[[3-(difluoromethoxy)-4-[3-[7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]benzoyl]amino]-5-oxopentanoate.

What is the SMILES notation for methyl 5-amino-2-[[3-(difluoromethoxy)-4-[3-[7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]benzoyl]amino]-5-oxopentanoate?

The canonical SMILES for methyl 5-amino-2-[[3-(difluoromethoxy)-4-[3-[7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]benzoyl]amino]-5-oxopentanoate is COC(=O)C(CCC(N)=O)NC(=O)c1ccc(NCC#Cc2sc3c(NC4CCN(C)CC4F)cccc3c2CC(F)(F)F)c(OC(F)F)c1.

What is the InChIKey of methyl 5-amino-2-[[3-(difluoromethoxy)-4-[3-[7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]benzoyl]amino]-5-oxopentanoate?

The InChIKey is KQYRIYWFQUAWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F6N5O5S/c1-44-14-12-22(21(34)17-44)42-24-6-3-5-19-20(16-33(37,38)39)27(50-29(19)24)7-4-13-41-23-9-8-18(15-26(23)49-32(35)36)30(46)43-25(31(47)48-2)10-11-28(40)45/h3,5-6,8-9,15,21-22,25,32,41-42H,10-14,16-17H2,1-2H3,(H2,40,45)(H,43,46).

What are the key properties of methyl 5-amino-2-[[3-(difluoromethoxy)-4-[3-[7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]benzoyl]amino]-5-oxopentanoate?

methyl 5-amino-2-[[3-(difluoromethoxy)-4-[3-[7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]benzoyl]amino]-5-oxopentanoate has a molecular weight of 727.73 g/mol, XLogP of 5.06, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-amino-2-[[3-(difluoromethoxy)-4-[3-[7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]benzoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 172535404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).