(2R)-2-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide

C105H160N14O28 — CID 166809541

IUPAC(2R)-2-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](CCCCNC(=O)COC1CCCCCc2c1nnn2[C@H]1O[C@H](CO)C(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)C(C)C)C(C)C
InChIInChI=1S/C105H160N14O28/c1-16-64(8)90(77(139-14)56-84(126)117-47-29-38-75(117)97(140-15)65(9)99(133)108-66(10)91(127)70-32-19-17-20-33-70)116(13)104(138)87(62(4)5)112-102(136)89(63(6)7)115(12)103(137)67(11)109-101(135)86(61(2)3)111-100(134)72(110-81(123)44-48-141-50-52-143-54-55-144-53-51-142-49-46-107-80(122)42-43-83(125)118-57-71-34-24-23-30-68(71)40-41-69-31-25-26-36-73(69)118)35-27-28-45-106-82(124)60-145-76-39-22-18-21-37-74-88(76)113-114-119(74)105-96(132)93(129)85(78(58-120)147-105)98-95(131)94(130)92(128)79(59-121)146-98/h17,19-20,23-26,30-34,36,61-67,72,75-79,85-87,89-98,105,120-121,127-132H,16,18,21-22,27-29,35,37-39,42-60H2,1-15H3,(H,106,124)(H,107,122)(H,108,133)(H,109,135)(H,110,123)(H,111,134)(H,112,136)/t64-,65+,66+,67-,72+,75-,76?,77+,78+,79+,85?,86-,87-,89-,90-,91+,92+,93-,94-,95+,96+,97+,98?,105-/m0/s1
InChIKeyZTTYZVIFXVQVTJ-RSYBNYRZSA-N
MW2066.50 g/mol
LogP2.02
Rot. Bonds57

About (2R)-2-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide

(2R)-2-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide (PubChem CID 166809541) has the molecular formula C105H160N14O28 and a molecular weight of 2066.50 g/mol. Its IUPAC name is (2R)-2-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide.

Molecular Properties

Compound Name(2R)-2-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
PubChem CID166809541
Molecular FormulaC105H160N14O28
Molecular Weight2066.50 g/mol
Exact Mass2065.15
IUPAC Name(2R)-2-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](CCCCNC(=O)COC1CCCCCc2c1nnn2[C@H]1O[C@H](CO)C(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)C(C)C)C(C)C
InChIInChI=1S/C105H160N14O28/c1-16-64(8)90(77(139-14)56-84(126)117-47-29-38-75(117)97(140-15)65(9)99(133)108-66(10)91(127)70-32-19-17-20-33-70)116(13)104(138)87(62(4)5)112-102(136)89(63(6)7)115(12)103(137)67(11)109-101(135)86(61(2)3)111-100(134)72(110-81(123)44-48-141-50-52-143-54-55-144-53-51-142-49-46-107-80(122)42-43-83(125)118-57-71-34-24-23-30-68(71)40-41-69-31-25-26-36-73(69)118)35-27-28-45-106-82(124)60-145-76-39-22-18-21-37-74-88(76)113-114-119(74)105-96(132)93(129)85(78(58-120)147-105)98-95(131)94(130)92(128)79(59-121)146-98/h17,19-20,23-26,30-34,36,61-67,72,75-79,85-87,89-98,105,120-121,127-132H,16,18,21-22,27-29,35,37-39,42-60H2,1-15H3,(H,106,124)(H,107,122)(H,108,133)(H,109,135)(H,110,123)(H,111,134)(H,112,136)/t64-,65+,66+,67-,72+,75-,76?,77+,78+,79+,85?,86-,87-,89-,90-,91+,92+,93-,94-,95+,96+,97+,98?,105-/m0/s1
InChIKeyZTTYZVIFXVQVTJ-RSYBNYRZSA-N
XLogP2.02
TPSA560.56 Ų
H-Bond Donors15
H-Bond Acceptors31
Rotatable Bonds57
Heavy Atoms147
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002066.50
LogP ≤ 52.02
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze (2R)-2-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide?
The IUPAC name of (2R)-2-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide (CID 166809541) is (2R)-2-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide.
What is the SMILES notation for (2R)-2-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide?
The canonical SMILES for (2R)-2-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](CCCCNC(=O)COC1CCCCCc2c1nnn2[C@H]1O[C@H](CO)C(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)C(C)C)C(C)C.
What is the InChIKey of (2R)-2-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide?
The InChIKey is ZTTYZVIFXVQVTJ-RSYBNYRZSA-N. The full InChI is InChI=1S/C105H160N14O28/c1-16-64(8)90(77(139-14)56-84(126)117-47-29-38-75(117)97(140-15)65(9)99(133)108-66(10)91(127)70-32-19-17-20-33-70)116(13)104(138)87(62(4)5)112-102(136)89(63(6)7)115(12)103(137)67(11)109-101(135)86(61(2)3)111-100(134)72(110-81(123)44-48-141-50-52-143-54-55-144-53-51-142-49-46-107-80(122)42-43-83(125)118-57-71-34-24-23-30-68(71)40-41-69-31-25-26-36-73(69)118)35-27-28-45-106-82(124)60-145-76-39-22-18-21-37-74-88(76)113-114-119(74)105-96(132)93(129)85(78(58-120)147-105)98-95(131)94(130)92(128)79(59-121)146-98/h17,19-20,23-26,30-34,36,61-67,72,75-79,85-87,89-98,105,120-121,127-132H,16,18,21-22,27-29,35,37-39,42-60H2,1-15H3,(H,106,124)(H,107,122)(H,108,133)(H,109,135)(H,110,123)(H,111,134)(H,112,136)/t64-,65+,66+,67-,72+,75-,76?,77+,78+,79+,85?,86-,87-,89-,90-,91+,92+,93-,94-,95+,96+,97+,98?,105-/m0/s1.
What are the key properties of (2R)-2-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide?
(2R)-2-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide has a molecular weight of 2066.50 g/mol, XLogP of 2.02, 57 rotatable bonds, 15 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide is sourced from PubChem (CID 166809541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).