methyl (2S)-5-amino-2-[[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoyl]amino]-5-oxopentanoate

C33H38F4N6O5 — CID 156712114

About methyl (2S)-5-amino-2-[[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoyl]amino]-5-oxopentanoate

methyl (2S)-5-amino-2-[[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoyl]amino]-5-oxopentanoate (PubChem CID 156712114) has the molecular formula C33H38F4N6O5 and a molecular weight of 674.70 g/mol. Its IUPAC name is methyl (2S)-5-amino-2-[[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoyl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: methyl (2S)-5-amino-2-[[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoyl]amino]-5-oxopentanoate
• PubChem CID: 156712114
• Molecular Formula: C33H38F4N6O5
• Molecular Weight: 674.70 g/mol
• Exact Mass: 674.28
• IUPAC Name: methyl (2S)-5-amino-2-[[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoyl]amino]-5-oxopentanoate
• SMILES: COC(=O)[C@H](CCC(N)=O)NC(=O)c1ccc(NCC#Cc2cc3c(N[C@@H]4CCN(C)C[C@@H]4F)cccc3n2CC(F)(F)F)c(OC)c1
• InChI: InChI=1S/C33H38F4N6O5/c1-42-15-13-25(23(34)18-42)40-24-7-4-8-28-22(24)17-21(43(28)19-33(35,36)37)6-5-14-39-26-10-9-20(16-29(26)47-2)31(45)41-27(32(46)48-3)11-12-30(38)44/h4,7-10,16-17,23,25,27,39-40H,11-15,18-19H2,1-3H3,(H2,38,44)(H,41,45)/t23-,25+,27-/m0/s1
• InChIKey: CXDLOVPBUIWEKE-RELGLDOUSA-N
• XLogP: 3.67
• TPSA: 139.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.70
LogP ≤ 5	3.67
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 (2S)-5-amino-2-[[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoyl]amino]-5-oxopentanoate?

The IUPAC name of methyl (2S)-5-amino-2-[[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoyl]amino]-5-oxopentanoate (CID 156712114) is methyl (2S)-5-amino-2-[[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoyl]amino]-5-oxopentanoate.

What is the SMILES notation for methyl (2S)-5-amino-2-[[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoyl]amino]-5-oxopentanoate?

The canonical SMILES for methyl (2S)-5-amino-2-[[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoyl]amino]-5-oxopentanoate is COC(=O)[C@H](CCC(N)=O)NC(=O)c1ccc(NCC#Cc2cc3c(N[C@@H]4CCN(C)C[C@@H]4F)cccc3n2CC(F)(F)F)c(OC)c1.

What is the InChIKey of methyl (2S)-5-amino-2-[[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoyl]amino]-5-oxopentanoate?

The InChIKey is CXDLOVPBUIWEKE-RELGLDOUSA-N. The full InChI is InChI=1S/C33H38F4N6O5/c1-42-15-13-25(23(34)18-42)40-24-7-4-8-28-22(24)17-21(43(28)19-33(35,36)37)6-5-14-39-26-10-9-20(16-29(26)47-2)31(45)41-27(32(46)48-3)11-12-30(38)44/h4,7-10,16-17,23,25,27,39-40H,11-15,18-19H2,1-3H3,(H2,38,44)(H,41,45)/t23-,25+,27-/m0/s1.

What are the key properties of methyl (2S)-5-amino-2-[[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoyl]amino]-5-oxopentanoate?

methyl (2S)-5-amino-2-[[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoyl]amino]-5-oxopentanoate has a molecular weight of 674.70 g/mol, XLogP of 3.67, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-5-amino-2-[[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 156712114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).