[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]-2-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]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 — IUPAC name, SMILES, InChIKey & properties

Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]-2-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]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 Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]-2-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]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)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]-2-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]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 170354223) has the molecular formula C92H110ClF3N12O16 and a molecular weight of 1732.41 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]-2-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]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)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]-2-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]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	170354223
Molecular Formula	C92H110ClF3N12O16
Molecular Weight	1732.41 g/mol
Exact Mass	1730.78
IUPAC Name	[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]-2-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]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	Cc1c(N(C(=O)c2cc(-c3cc(Cl)ccc3C(=O)N3Cc4ccccc4C[C@H]3CCC[N+](C)(C)Cc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCC(=O)OC(C)(C)C)C(C)C)cc3CN(C)C(=O)OCC3c4ccccc4-c4ccccc43)n(C)c2C)c2ccc(O)cc2)cc(C#N)n1C.O=C([O-])C(F)(F)F
InChI	InChI=1S/C90H109ClN12O14.C2HF3O2/c1-57(2)83(97-81(105)37-41-113-43-45-115-46-44-114-42-38-82(106)117-90(5,6)7)85(108)96-78(28-19-39-94-88(93)111)84(107)95-65-31-29-62(63(47-65)53-98(8)89(112)116-56-77-72-26-17-15-24-70(72)71-25-16-18-27-73(71)77)55-103(11,12)40-20-23-67-48-60-21-13-14-22-61(60)54-101(67)86(109)74-36-30-64(91)49-76(74)80-51-75(58(3)100(80)10)87(110)102(66-32-34-69(104)35-33-66)79-50-68(52-92)99(9)59(79)4;3-2(4,5)1(6)7/h13-18,21-22,24-27,29-36,47,49-51,57,67,77-78,83H,19-20,23,28,37-46,48,53-56H2,1-12H3,(H6-,93,94,95,96,97,104,105,107,108,111);(H,6,7)/t67-,78+,83+;/m1./s1
InChIKey	JLFUOTKQBSLJGY-RBFKXDLISA-N
XLogP	12.34
TPSA	360.58 Å²
H-Bond Donors	6
H-Bond Acceptors	19
Rotatable Bonds	37
Heavy Atoms	124
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1732.41
LogP ≤ 5	12.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', '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-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]-2-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]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)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]-2-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]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 170354223) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]-2-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]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)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]-2-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]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)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]-2-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]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 Cc1c(N(C(=O)c2cc(-c3cc(Cl)ccc3C(=O)N3Cc4ccccc4C[C@H]3CCC[N+](C)(C)Cc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCC(=O)OC(C)(C)C)C(C)C)cc3CN(C)C(=O)OCC3c4ccccc4-c4ccccc43)n(C)c2C)c2ccc(O)cc2)cc(C#N)n1C.O=C([O-])C(F)(F)F.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]-2-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]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 JLFUOTKQBSLJGY-RBFKXDLISA-N. The full InChI is InChI=1S/C90H109ClN12O14.C2HF3O2/c1-57(2)83(97-81(105)37-41-113-43-45-115-46-44-114-42-38-82(106)117-90(5,6)7)85(108)96-78(28-19-39-94-88(93)111)84(107)95-65-31-29-62(63(47-65)53-98(8)89(112)116-56-77-72-26-17-15-24-70(72)71-25-16-18-27-73(71)77)55-103(11,12)40-20-23-67-48-60-21-13-14-22-61(60)54-101(67)86(109)74-36-30-64(91)49-76(74)80-51-75(58(3)100(80)10)87(110)102(66-32-34-69(104)35-33-66)79-50-68(52-92)99(9)59(79)4;3-2(4,5)1(6)7/h13-18,21-22,24-27,29-36,47,49-51,57,67,77-78,83H,19-20,23,28,37-46,48,53-56H2,1-12H3,(H6-,93,94,95,96,97,104,105,107,108,111);(H,6,7)/t67-,78+,83+;/m1./s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]-2-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]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?

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]-2-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]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 170354223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).