[4-[[(2R)-2-[[(2R)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(methylaminomethyl)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

C65H77ClF3N15O9 — CID 170597041

IUPAC[4-[[(2R)-2-[[(2R)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(methylaminomethyl)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
SMILESCNCc1cc(NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](NC(=O)CN=[N+]=[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
InChIInChI=1S/C63H76ClN15O7.C2HF3O2/c1-38(2)58(73-57(81)35-70-74-67)60(83)72-54(17-12-26-69-63(66)86)59(82)71-46-20-18-43(44(28-46)34-68-5)37-79(8,9)27-13-16-48-29-41-14-10-11-15-42(41)36-77(48)61(84)51-25-19-45(64)30-53(51)56-32-52(39(3)76(56)7)62(85)78(47-21-23-50(80)24-22-47)55-31-49(33-65)75(6)40(55)4;3-2(4,5)1(6)7/h10-11,14-15,18-25,28,30-32,38,48,54,58,68H,12-13,16-17,26-27,29,34-37H2,1-9H3,(H6-,66,69,71,72,73,80,81,82,83,86);(H,6,7)/t48-,54-,58-;/m1./s1
InChIKeyHUTOWSNQJAZFCQ-YVYLLYHASA-N
MW1304.87 g/mol
LogP7.82
Rot. Bonds25

About [4-[[(2R)-2-[[(2R)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(methylaminomethyl)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-[[(2R)-2-[[(2R)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(methylaminomethyl)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 170597041) has the molecular formula C65H77ClF3N15O9 and a molecular weight of 1304.87 g/mol. Its IUPAC name is [4-[[(2R)-2-[[(2R)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(methylaminomethyl)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-[[(2R)-2-[[(2R)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(methylaminomethyl)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 CID170597041
Molecular FormulaC65H77ClF3N15O9
Molecular Weight1304.87 g/mol
Exact Mass1303.57
IUPAC Name[4-[[(2R)-2-[[(2R)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(methylaminomethyl)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
SMILESCNCc1cc(NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](NC(=O)CN=[N+]=[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
InChIInChI=1S/C63H76ClN15O7.C2HF3O2/c1-38(2)58(73-57(81)35-70-74-67)60(83)72-54(17-12-26-69-63(66)86)59(82)71-46-20-18-43(44(28-46)34-68-5)37-79(8,9)27-13-16-48-29-41-14-10-11-15-42(41)36-77(48)61(84)51-25-19-45(64)30-53(51)56-32-52(39(3)76(56)7)62(85)78(47-21-23-50(80)24-22-47)55-31-49(33-65)75(6)40(55)4;3-2(4,5)1(6)7/h10-11,14-15,18-25,28,30-32,38,48,54,58,68H,12-13,16-17,26-27,29,34-37H2,1-9H3,(H6-,66,69,71,72,73,80,81,82,83,86);(H,6,7)/t48-,54-,58-;/m1./s1
InChIKeyHUTOWSNQJAZFCQ-YVYLLYHASA-N
XLogP7.82
TPSA337.84 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001304.87
LogP ≤ 57.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2R)-2-[[(2R)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(methylaminomethyl)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-[[(2R)-2-[[(2R)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(methylaminomethyl)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 170597041) is [4-[[(2R)-2-[[(2R)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(methylaminomethyl)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-[[(2R)-2-[[(2R)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(methylaminomethyl)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-[[(2R)-2-[[(2R)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(methylaminomethyl)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 CNCc1cc(NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](NC(=O)CN=[N+]=[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-[[(2R)-2-[[(2R)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(methylaminomethyl)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 HUTOWSNQJAZFCQ-YVYLLYHASA-N. The full InChI is InChI=1S/C63H76ClN15O7.C2HF3O2/c1-38(2)58(73-57(81)35-70-74-67)60(83)72-54(17-12-26-69-63(66)86)59(82)71-46-20-18-43(44(28-46)34-68-5)37-79(8,9)27-13-16-48-29-41-14-10-11-15-42(41)36-77(48)61(84)51-25-19-45(64)30-53(51)56-32-52(39(3)76(56)7)62(85)78(47-21-23-50(80)24-22-47)55-31-49(33-65)75(6)40(55)4;3-2(4,5)1(6)7/h10-11,14-15,18-25,28,30-32,38,48,54,58,68H,12-13,16-17,26-27,29,34-37H2,1-9H3,(H6-,66,69,71,72,73,80,81,82,83,86);(H,6,7)/t48-,54-,58-;/m1./s1.
What are the key properties of [4-[[(2R)-2-[[(2R)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(methylaminomethyl)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-[[(2R)-2-[[(2R)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(methylaminomethyl)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 1304.87 g/mol, XLogP of 7.82, 25 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2R)-2-[[(2R)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(methylaminomethyl)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 170597041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).