prop-2-enyl 3-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[4-[2-[4-[2-[6-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]phenoxy]ethyl]morpholin-4-ium-4-yl]methyl]-3-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-methylamino]-2-oxoethyl]-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyl]amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate;2,2,2-trifluoroacetate

C128H164F3N17O28 — CID 170354205

About prop-2-enyl 3-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[4-[2-[4-[2-[6-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]phenoxy]ethyl]morpholin-4-ium-4-yl]methyl]-3-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-methylamino]-2-oxoethyl]-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyl]amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate;2,2,2-trifluoroacetate

prop-2-enyl 3-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[4-[2-[4-[2-[6-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]phenoxy]ethyl]morpholin-4-ium-4-yl]methyl]-3-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-methylamino]-2-oxoethyl]-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyl]amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate;2,2,2-trifluoroacetate (PubChem CID 170354205) has the molecular formula C128H164F3N17O28 and a molecular weight of 2445.80 g/mol. Its IUPAC name is prop-2-enyl 3-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[4-[2-[4-[2-[6-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]phenoxy]ethyl]morpholin-4-ium-4-yl]methyl]-3-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-methylamino]-2-oxoethyl]-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyl]amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: prop-2-enyl 3-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[4-[2-[4-[2-[6-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]phenoxy]ethyl]morpholin-4-ium-4-yl]methyl]-3-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-methylamino]-2-oxoethyl]-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyl]amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate;2,2,2-trifluoroacetate
• PubChem CID: 170354205
• Molecular Formula: C128H164F3N17O28
• Molecular Weight: 2445.80 g/mol
• Exact Mass: 2444.19
• IUPAC Name: prop-2-enyl 3-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[4-[2-[4-[2-[6-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]phenoxy]ethyl]morpholin-4-ium-4-yl]methyl]-3-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-methylamino]-2-oxoethyl]-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyl]amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate;2,2,2-trifluoroacetate
• SMILES: C=CCOC(=O)CCOCCOCCOCCN(C)C(=O)CN(CC(=O)N(C)CCOCCOCCOCCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C[N+]2(CCOc3ccc(CC(=O)N4CCc5cc(-c6cc(C(=O)N(c7ccc(O)cc7)c7cc(C#N)n(C)c7C)c(C)n6C)c(C(=O)N6Cc7ccccc7C[C@H]6C)cc5C4)cc3)CCOCC2)c(CN(C)C(=O)OCC2c3ccccc3-c3ccccc32)c1)C(C)C)C(=O)CCOCCNC(=O)OC(C)(C)C.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C126H163N17O26.C2HF3O2/c1-15-52-167-117(150)43-55-160-63-67-165-69-65-162-58-48-135(11)116(149)82-140(113(146)42-54-158-56-45-130-124(156)169-126(7,8)9)81-115(148)134(10)47-57-161-64-68-164-66-62-159-53-41-112(145)133-118(85(2)3)120(152)132-109(29-22-44-129-123(128)155)119(151)131-96-33-32-93(94(72-96)78-136(12)125(157)168-84-108-103-27-20-18-25-101(103)102-26-19-21-28-104(102)108)83-143(49-59-163-60-50-143)51-61-166-100-38-30-89(31-39-100)71-114(147)139-46-40-91-73-106(107(74-95(91)79-139)121(153)141-80-92-24-17-16-23-90(92)70-86(141)4)111-76-105(87(5)138(111)14)122(154)142(97-34-36-99(144)37-35-97)110-75-98(77-127)137(13)88(110)6;3-2(4,5)1(6)7/h15-21,23-28,30-39,72-76,85-86,108-109,118H,1,22,29,40-71,78-84H2,2-14H3,(H7-,128,129,130,131,132,133,144,145,151,152,155,156);(H,6,7)/t86-,109+,118+;/m1./s1
• InChIKey: YYQSVIJBEVLDPE-XPLONGTQSA-N
• XLogP: 11.32
• TPSA: 535.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 31
• Rotatable Bonds: 63
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2445.80
LogP ≤ 5	11.32
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[4-[2-[4-[2-[6-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]phenoxy]ethyl]morpholin-4-ium-4-yl]methyl]-3-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-methylamino]-2-oxoethyl]-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyl]amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate;2,2,2-trifluoroacetate?

The IUPAC name of prop-2-enyl 3-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[4-[2-[4-[2-[6-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]phenoxy]ethyl]morpholin-4-ium-4-yl]methyl]-3-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-methylamino]-2-oxoethyl]-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyl]amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate;2,2,2-trifluoroacetate (CID 170354205) is prop-2-enyl 3-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[4-[2-[4-[2-[6-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]phenoxy]ethyl]morpholin-4-ium-4-yl]methyl]-3-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-methylamino]-2-oxoethyl]-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyl]amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate;2,2,2-trifluoroacetate.

What is the SMILES notation for prop-2-enyl 3-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[4-[2-[4-[2-[6-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]phenoxy]ethyl]morpholin-4-ium-4-yl]methyl]-3-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-methylamino]-2-oxoethyl]-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyl]amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate;2,2,2-trifluoroacetate?

The canonical SMILES for prop-2-enyl 3-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[4-[2-[4-[2-[6-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]phenoxy]ethyl]morpholin-4-ium-4-yl]methyl]-3-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-methylamino]-2-oxoethyl]-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyl]amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate;2,2,2-trifluoroacetate is C=CCOC(=O)CCOCCOCCOCCN(C)C(=O)CN(CC(=O)N(C)CCOCCOCCOCCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C[N+]2(CCOc3ccc(CC(=O)N4CCc5cc(-c6cc(C(=O)N(c7ccc(O)cc7)c7cc(C#N)n(C)c7C)c(C)n6C)c(C(=O)N6Cc7ccccc7C[C@H]6C)cc5C4)cc3)CCOCC2)c(CN(C)C(=O)OCC2c3ccccc3-c3ccccc32)c1)C(C)C)C(=O)CCOCCNC(=O)OC(C)(C)C.O=C([O-])C(F)(F)F.

What is the InChIKey of prop-2-enyl 3-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[4-[2-[4-[2-[6-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]phenoxy]ethyl]morpholin-4-ium-4-yl]methyl]-3-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-methylamino]-2-oxoethyl]-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyl]amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate;2,2,2-trifluoroacetate?

The InChIKey is YYQSVIJBEVLDPE-XPLONGTQSA-N. The full InChI is InChI=1S/C126H163N17O26.C2HF3O2/c1-15-52-167-117(150)43-55-160-63-67-165-69-65-162-58-48-135(11)116(149)82-140(113(146)42-54-158-56-45-130-124(156)169-126(7,8)9)81-115(148)134(10)47-57-161-64-68-164-66-62-159-53-41-112(145)133-118(85(2)3)120(152)132-109(29-22-44-129-123(128)155)119(151)131-96-33-32-93(94(72-96)78-136(12)125(157)168-84-108-103-27-20-18-25-101(103)102-26-19-21-28-104(102)108)83-143(49-59-163-60-50-143)51-61-166-100-38-30-89(31-39-100)71-114(147)139-46-40-91-73-106(107(74-95(91)79-139)121(153)141-80-92-24-17-16-23-90(92)70-86(141)4)111-76-105(87(5)138(111)14)122(154)142(97-34-36-99(144)37-35-97)110-75-98(77-127)137(13)88(110)6;3-2(4,5)1(6)7/h15-21,23-28,30-39,72-76,85-86,108-109,118H,1,22,29,40-71,78-84H2,2-14H3,(H7-,128,129,130,131,132,133,144,145,151,152,155,156);(H,6,7)/t86-,109+,118+;/m1./s1.

What are the key properties of prop-2-enyl 3-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[4-[2-[4-[2-[6-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]phenoxy]ethyl]morpholin-4-ium-4-yl]methyl]-3-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-methylamino]-2-oxoethyl]-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyl]amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate;2,2,2-trifluoroacetate?

prop-2-enyl 3-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[4-[2-[4-[2-[6-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]phenoxy]ethyl]morpholin-4-ium-4-yl]methyl]-3-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-methylamino]-2-oxoethyl]-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyl]amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate;2,2,2-trifluoroacetate has a molecular weight of 2445.80 g/mol, XLogP of 11.32, 63 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 3-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[4-[2-[4-[2-[6-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]phenoxy]ethyl]morpholin-4-ium-4-yl]methyl]-3-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-methylamino]-2-oxoethyl]-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyl]amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate;2,2,2-trifluoroacetate is sourced from PubChem (CID 170354205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).