[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(prop-2-ynoxymethyl)phenyl]methyl-[3-[(3R)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium;2,2,2-trifluoroacetate

C65H75ClF3N11O9 — CID 170596898

About [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(prop-2-ynoxymethyl)phenyl]methyl-[3-[(3R)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium;2,2,2-trifluoroacetate

[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(prop-2-ynoxymethyl)phenyl]methyl-[3-[(3R)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium;2,2,2-trifluoroacetate (PubChem CID 170596898) has the molecular formula C65H75ClF3N11O9 and a molecular weight of 1246.83 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(prop-2-ynoxymethyl)phenyl]methyl-[3-[(3R)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(prop-2-ynoxymethyl)phenyl]methyl-[3-[(3R)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium;2,2,2-trifluoroacetate
• PubChem CID: 170596898
• Molecular Formula: C65H75ClF3N11O9
• Molecular Weight: 1246.83 g/mol
• Exact Mass: 1245.54
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(prop-2-ynoxymethyl)phenyl]methyl-[3-[(3R)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium;2,2,2-trifluoroacetate
• SMILES: C#CCOCc1cc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)C(C)C)ccc1C[N+](C)(C)CCC[C@@H]1Cc2ccccc2CN1C(=O)c1ccc(Cl)cc1-c1cc(C(=O)N(c2ccc(O)cc2)c2cc(C#N)n(C)c2C)c(C)n1C.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C63H74ClN11O7.C2HF3O2/c1-10-29-82-38-45-30-47(69-59(77)55(18-13-27-68-63(67)81)70-60(78)58(66)39(2)3)21-19-44(45)37-75(8,9)28-14-17-49-31-42-15-11-12-16-43(42)36-73(49)61(79)52-26-20-46(64)32-54(52)57-34-53(40(4)72(57)7)62(80)74(48-22-24-51(76)25-23-48)56-33-50(35-65)71(6)41(56)5;3-2(4,5)1(6)7/h1,11-12,15-16,19-26,30,32-34,39,49,55,58H,13-14,17-18,27-29,31,36-38,66H2,2-9H3,(H5-,67,68,69,70,76,77,78,81);(H,6,7)/t49-,55+,58+;/m1./s1
• InChIKey: IFLIHYQTVOXXGV-LPQWQVOASA-N
• XLogP: 7.78
• TPSA: 283.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1246.83
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(prop-2-ynoxymethyl)phenyl]methyl-[3-[(3R)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium;2,2,2-trifluoroacetate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(prop-2-ynoxymethyl)phenyl]methyl-[3-[(3R)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium;2,2,2-trifluoroacetate (CID 170596898) is [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(prop-2-ynoxymethyl)phenyl]methyl-[3-[(3R)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium;2,2,2-trifluoroacetate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(prop-2-ynoxymethyl)phenyl]methyl-[3-[(3R)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium;2,2,2-trifluoroacetate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(prop-2-ynoxymethyl)phenyl]methyl-[3-[(3R)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium;2,2,2-trifluoroacetate is C#CCOCc1cc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)C(C)C)ccc1C[N+](C)(C)CCC[C@@H]1Cc2ccccc2CN1C(=O)c1ccc(Cl)cc1-c1cc(C(=O)N(c2ccc(O)cc2)c2cc(C#N)n(C)c2C)c(C)n1C.O=C([O-])C(F)(F)F.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(prop-2-ynoxymethyl)phenyl]methyl-[3-[(3R)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium;2,2,2-trifluoroacetate?

The InChIKey is IFLIHYQTVOXXGV-LPQWQVOASA-N. The full InChI is InChI=1S/C63H74ClN11O7.C2HF3O2/c1-10-29-82-38-45-30-47(69-59(77)55(18-13-27-68-63(67)81)70-60(78)58(66)39(2)3)21-19-44(45)37-75(8,9)28-14-17-49-31-42-15-11-12-16-43(42)36-73(49)61(79)52-26-20-46(64)32-54(52)57-34-53(40(4)72(57)7)62(80)74(48-22-24-51(76)25-23-48)56-33-50(35-65)71(6)41(56)5;3-2(4,5)1(6)7/h1,11-12,15-16,19-26,30,32-34,39,49,55,58H,13-14,17-18,27-29,31,36-38,66H2,2-9H3,(H5-,67,68,69,70,76,77,78,81);(H,6,7)/t49-,55+,58+;/m1./s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(prop-2-ynoxymethyl)phenyl]methyl-[3-[(3R)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium;2,2,2-trifluoroacetate?

[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(prop-2-ynoxymethyl)phenyl]methyl-[3-[(3R)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium;2,2,2-trifluoroacetate has a molecular weight of 1246.83 g/mol, XLogP of 7.78, 23 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(prop-2-ynoxymethyl)phenyl]methyl-[3-[(3R)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 170596898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).