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

C36H39F6N5O5S — CID 172535881

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

methyl 5-amino-2-[[4-[3-[7-[(1-cyclopropylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-3-(2,2,2-trifluoroethoxy)benzoyl]amino]-5-oxopentanoate (PubChem CID 172535881) has the molecular formula C36H39F6N5O5S and a molecular weight of 767.79 g/mol. Its IUPAC name is methyl 5-amino-2-[[4-[3-[7-[(1-cyclopropylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-3-(2,2,2-trifluoroethoxy)benzoyl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: methyl 5-amino-2-[[4-[3-[7-[(1-cyclopropylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-3-(2,2,2-trifluoroethoxy)benzoyl]amino]-5-oxopentanoate
• PubChem CID: 172535881
• Molecular Formula: C36H39F6N5O5S
• Molecular Weight: 767.79 g/mol
• Exact Mass: 767.26
• IUPAC Name: methyl 5-amino-2-[[4-[3-[7-[(1-cyclopropylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-3-(2,2,2-trifluoroethoxy)benzoyl]amino]-5-oxopentanoate
• SMILES: COC(=O)C(CCC(N)=O)NC(=O)c1ccc(NCC#Cc2sc3c(NC4CCN(C5CC5)CC4)cccc3c2CC(F)(F)F)c(OCC(F)(F)F)c1
• InChI: InChI=1S/C36H39F6N5O5S/c1-51-34(50)28(11-12-31(43)48)46-33(49)21-7-10-26(29(18-21)52-20-36(40,41)42)44-15-3-6-30-25(19-35(37,38)39)24-4-2-5-27(32(24)53-30)45-22-13-16-47(17-14-22)23-8-9-23/h2,4-5,7,10,18,22-23,28,44-45H,8-9,11-17,19-20H2,1H3,(H2,43,48)(H,46,49)
• InChIKey: FLBQSWRWKDMSHU-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 135.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.79
LogP ≤ 5	5.99
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-[[4-[3-[7-[(1-cyclopropylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-3-(2,2,2-trifluoroethoxy)benzoyl]amino]-5-oxopentanoate?

The IUPAC name of methyl 5-amino-2-[[4-[3-[7-[(1-cyclopropylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-3-(2,2,2-trifluoroethoxy)benzoyl]amino]-5-oxopentanoate (CID 172535881) is methyl 5-amino-2-[[4-[3-[7-[(1-cyclopropylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-3-(2,2,2-trifluoroethoxy)benzoyl]amino]-5-oxopentanoate.

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

The canonical SMILES for methyl 5-amino-2-[[4-[3-[7-[(1-cyclopropylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-3-(2,2,2-trifluoroethoxy)benzoyl]amino]-5-oxopentanoate is COC(=O)C(CCC(N)=O)NC(=O)c1ccc(NCC#Cc2sc3c(NC4CCN(C5CC5)CC4)cccc3c2CC(F)(F)F)c(OCC(F)(F)F)c1.

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

The InChIKey is FLBQSWRWKDMSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F6N5O5S/c1-51-34(50)28(11-12-31(43)48)46-33(49)21-7-10-26(29(18-21)52-20-36(40,41)42)44-15-3-6-30-25(19-35(37,38)39)24-4-2-5-27(32(24)53-30)45-22-13-16-47(17-14-22)23-8-9-23/h2,4-5,7,10,18,22-23,28,44-45H,8-9,11-17,19-20H2,1H3,(H2,43,48)(H,46,49).

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

methyl 5-amino-2-[[4-[3-[7-[(1-cyclopropylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-3-(2,2,2-trifluoroethoxy)benzoyl]amino]-5-oxopentanoate has a molecular weight of 767.79 g/mol, XLogP of 5.99, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-amino-2-[[4-[3-[7-[(1-cyclopropylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-3-(2,2,2-trifluoroethoxy)benzoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 172535881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).