[4-[[(1S,2R)-1-[[(2R,3R,4R,5R)-4-[4-[(2S)-2-amino-3-methylbutanoyl]oxybutanoyloxy]-3-hydroxy-6-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-6-oxo-2,5-bis[[4-(1,3-thiazol-2-yl)phenyl]methoxy]hexanoyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]-4-oxobutyl] (2S)-2-amino-3-methylbutanoate;bis(2,2,2-trifluoroacetic acid)

C63H77F6N7O18S2 — CID 87928758

About [4-[[(1S,2R)-1-[[(2R,3R,4R,5R)-4-[4-[(2S)-2-amino-3-methylbutanoyl]oxybutanoyloxy]-3-hydroxy-6-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-6-oxo-2,5-bis[[4-(1,3-thiazol-2-yl)phenyl]methoxy]hexanoyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]-4-oxobutyl] (2S)-2-amino-3-methylbutanoate;bis(2,2,2-trifluoroacetic acid)

[4-[[(1S,2R)-1-[[(2R,3R,4R,5R)-4-[4-[(2S)-2-amino-3-methylbutanoyl]oxybutanoyloxy]-3-hydroxy-6-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-6-oxo-2,5-bis[[4-(1,3-thiazol-2-yl)phenyl]methoxy]hexanoyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]-4-oxobutyl] (2S)-2-amino-3-methylbutanoate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87928758) has the molecular formula C63H77F6N7O18S2 and a molecular weight of 1398.46 g/mol. Its IUPAC name is [4-[[(1S,2R)-1-[[(2R,3R,4R,5R)-4-[4-[(2S)-2-amino-3-methylbutanoyl]oxybutanoyloxy]-3-hydroxy-6-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-6-oxo-2,5-bis[[4-(1,3-thiazol-2-yl)phenyl]methoxy]hexanoyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]-4-oxobutyl] (2S)-2-amino-3-methylbutanoate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [4-[[(1S,2R)-1-[[(2R,3R,4R,5R)-4-[4-[(2S)-2-amino-3-methylbutanoyl]oxybutanoyloxy]-3-hydroxy-6-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-6-oxo-2,5-bis[[4-(1,3-thiazol-2-yl)phenyl]methoxy]hexanoyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]-4-oxobutyl] (2S)-2-amino-3-methylbutanoate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87928758
• Molecular Formula: C63H77F6N7O18S2
• Molecular Weight: 1398.46 g/mol
• Exact Mass: 1397.47
• IUPAC Name: [4-[[(1S,2R)-1-[[(2R,3R,4R,5R)-4-[4-[(2S)-2-amino-3-methylbutanoyl]oxybutanoyloxy]-3-hydroxy-6-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-6-oxo-2,5-bis[[4-(1,3-thiazol-2-yl)phenyl]methoxy]hexanoyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]-4-oxobutyl] (2S)-2-amino-3-methylbutanoate;bis(2,2,2-trifluoroacetic acid)
• SMILES: CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(-c2nccs2)cc1)[C@H](OC(=O)CCCOC(=O)[C@@H](N)C(C)C)[C@@H](O)[C@@H](OCc1ccc(-c2nccs2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1OC(=O)CCCOC(=O)[C@@H](N)C(C)C)C(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C59H75N7O14S2.2C2HF3O2/c1-33(2)45(60)58(73)75-26-10-14-43(67)79-42-30-40-12-8-9-13-41(40)48(42)66-54(71)51(77-31-36-16-20-38(21-17-36)56-63-24-28-81-56)49(69)50(80-44(68)15-11-27-76-59(74)46(61)34(3)4)52(55(72)65-47(35(5)6)53(70)62-7)78-32-37-18-22-39(23-19-37)57-64-25-29-82-57;2*3-2(4,5)1(6)7/h8-9,12-13,16-25,28-29,33-35,42,45-52,69H,10-11,14-15,26-27,30-32,60-61H2,1-7H3,(H,62,70)(H,65,72)(H,66,71);2*(H,6,7)/t42-,45+,46+,47+,48+,49-,50-,51-,52-;;/m1../s1
• InChIKey: LOWJSZHGCDJSOJ-LJIWFYJMSA-N
• XLogP: 6.77
• TPSA: 383.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 31
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1398.46
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(1S,2R)-1-[[(2R,3R,4R,5R)-4-[4-[(2S)-2-amino-3-methylbutanoyl]oxybutanoyloxy]-3-hydroxy-6-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-6-oxo-2,5-bis[[4-(1,3-thiazol-2-yl)phenyl]methoxy]hexanoyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]-4-oxobutyl] (2S)-2-amino-3-methylbutanoate;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [4-[[(1S,2R)-1-[[(2R,3R,4R,5R)-4-[4-[(2S)-2-amino-3-methylbutanoyl]oxybutanoyloxy]-3-hydroxy-6-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-6-oxo-2,5-bis[[4-(1,3-thiazol-2-yl)phenyl]methoxy]hexanoyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]-4-oxobutyl] (2S)-2-amino-3-methylbutanoate;bis(2,2,2-trifluoroacetic acid) (CID 87928758) is [4-[[(1S,2R)-1-[[(2R,3R,4R,5R)-4-[4-[(2S)-2-amino-3-methylbutanoyl]oxybutanoyloxy]-3-hydroxy-6-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-6-oxo-2,5-bis[[4-(1,3-thiazol-2-yl)phenyl]methoxy]hexanoyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]-4-oxobutyl] (2S)-2-amino-3-methylbutanoate;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [4-[[(1S,2R)-1-[[(2R,3R,4R,5R)-4-[4-[(2S)-2-amino-3-methylbutanoyl]oxybutanoyloxy]-3-hydroxy-6-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-6-oxo-2,5-bis[[4-(1,3-thiazol-2-yl)phenyl]methoxy]hexanoyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]-4-oxobutyl] (2S)-2-amino-3-methylbutanoate;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [4-[[(1S,2R)-1-[[(2R,3R,4R,5R)-4-[4-[(2S)-2-amino-3-methylbutanoyl]oxybutanoyloxy]-3-hydroxy-6-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-6-oxo-2,5-bis[[4-(1,3-thiazol-2-yl)phenyl]methoxy]hexanoyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]-4-oxobutyl] (2S)-2-amino-3-methylbutanoate;bis(2,2,2-trifluoroacetic acid) is CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(-c2nccs2)cc1)[C@H](OC(=O)CCCOC(=O)[C@@H](N)C(C)C)[C@@H](O)[C@@H](OCc1ccc(-c2nccs2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1OC(=O)CCCOC(=O)[C@@H](N)C(C)C)C(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of [4-[[(1S,2R)-1-[[(2R,3R,4R,5R)-4-[4-[(2S)-2-amino-3-methylbutanoyl]oxybutanoyloxy]-3-hydroxy-6-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-6-oxo-2,5-bis[[4-(1,3-thiazol-2-yl)phenyl]methoxy]hexanoyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]-4-oxobutyl] (2S)-2-amino-3-methylbutanoate;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is LOWJSZHGCDJSOJ-LJIWFYJMSA-N. The full InChI is InChI=1S/C59H75N7O14S2.2C2HF3O2/c1-33(2)45(60)58(73)75-26-10-14-43(67)79-42-30-40-12-8-9-13-41(40)48(42)66-54(71)51(77-31-36-16-20-38(21-17-36)56-63-24-28-81-56)49(69)50(80-44(68)15-11-27-76-59(74)46(61)34(3)4)52(55(72)65-47(35(5)6)53(70)62-7)78-32-37-18-22-39(23-19-37)57-64-25-29-82-57;2*3-2(4,5)1(6)7/h8-9,12-13,16-25,28-29,33-35,42,45-52,69H,10-11,14-15,26-27,30-32,60-61H2,1-7H3,(H,62,70)(H,65,72)(H,66,71);2*(H,6,7)/t42-,45+,46+,47+,48+,49-,50-,51-,52-;;/m1../s1.

What are the key properties of [4-[[(1S,2R)-1-[[(2R,3R,4R,5R)-4-[4-[(2S)-2-amino-3-methylbutanoyl]oxybutanoyloxy]-3-hydroxy-6-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-6-oxo-2,5-bis[[4-(1,3-thiazol-2-yl)phenyl]methoxy]hexanoyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]-4-oxobutyl] (2S)-2-amino-3-methylbutanoate;bis(2,2,2-trifluoroacetic acid)?

[4-[[(1S,2R)-1-[[(2R,3R,4R,5R)-4-[4-[(2S)-2-amino-3-methylbutanoyl]oxybutanoyloxy]-3-hydroxy-6-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-6-oxo-2,5-bis[[4-(1,3-thiazol-2-yl)phenyl]methoxy]hexanoyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]-4-oxobutyl] (2S)-2-amino-3-methylbutanoate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1398.46 g/mol, XLogP of 6.77, 31 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(1S,2R)-1-[[(2R,3R,4R,5R)-4-[4-[(2S)-2-amino-3-methylbutanoyl]oxybutanoyloxy]-3-hydroxy-6-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-6-oxo-2,5-bis[[4-(1,3-thiazol-2-yl)phenyl]methoxy]hexanoyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]-4-oxobutyl] (2S)-2-amino-3-methylbutanoate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87928758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).