(E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[(3S)-3-[[(2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,9-dioxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2R)-3-[3-[2-[[4-[[(2R,5S)-5-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;6-[2-[3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]propanoylamino]-4-[[2-[3-[(3R)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]acetyl]oxymethyl]-6-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C191H245N17O34 — CID 161014890

About (E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[(3S)-3-[[(2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,9-dioxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2R)-3-[3-[2-[[4-[[(2R,5S)-5-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;6-[2-[3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]propanoylamino]-4-[[2-[3-[(3R)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]acetyl]oxymethyl]-6-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[(3S)-3-[[(2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,9-dioxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2R)-3-[3-[2-[[4-[[(2R,5S)-5-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;6-[2-[3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]propanoylamino]-4-[[2-[3-[(3R)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]acetyl]oxymethyl]-6-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 161014890) has the molecular formula C191H245N17O34 and a molecular weight of 3323.15 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[(3S)-3-[[(2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,9-dioxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2R)-3-[3-[2-[[4-[[(2R,5S)-5-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;6-[2-[3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]propanoylamino]-4-[[2-[3-[(3R)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]acetyl]oxymethyl]-6-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[(3S)-3-[[(2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,9-dioxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2R)-3-[3-[2-[[4-[[(2R,5S)-5-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;6-[2-[3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]propanoylamino]-4-[[2-[3-[(3R)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]acetyl]oxymethyl]-6-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 161014890
• Molecular Formula: C191H245N17O34
• Molecular Weight: 3323.15 g/mol
• Exact Mass: 3320.80
• IUPAC Name: (E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[(3S)-3-[[(2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,9-dioxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2R)-3-[3-[2-[[4-[[(2R,5S)-5-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;6-[2-[3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]propanoylamino]-4-[[2-[3-[(3R)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]acetyl]oxymethyl]-6-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CN[C@@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(CC(=O)OCc2cc(C)c(OC3OC(C(=O)O)C(O)C(O)C3O)c(NC(=O)CCNC(=O)CCCCC(=O)N3Cc4ccccc4C#Cc4ccccc43)c2)c1.CN[C@@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(CC(=O)OCc2ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CCCCC(=O)N3Cc4ccccc4C#Cc4ccccc43)C(C)C)cc2)c1.CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CCCCC(=O)N2Cc3ccccc3C#Cc3ccccc32)C(C)C)c1
• InChI: InChI=1S/C67H84N6O16.C66H84N6O10.C58H77N5O8/c1-38(2)49(32-40(4)63(83)84)72(11)62(82)60(66(5,6)7)71-61(81)59(68-10)67(8,9)46-23-18-19-41(33-46)35-53(77)87-37-42-31-39(3)57(88-65-56(80)54(78)55(79)58(89-65)64(85)86)47(34-42)70-51(75)29-30-69-50(74)25-16-17-26-52(76)73-36-45-22-13-12-20-43(45)27-28-44-21-14-15-24-48(44)73;1-41(2)53(35-44(6)64(80)81)71(13)63(79)60(65(7,8)9)70-62(78)59(67-12)66(10,11)50-25-20-21-46(37-50)38-57(76)82-40-45-29-33-51(34-30-45)68-61(77)43(5)36-54(73)58(42(3)4)69-55(74)27-18-19-28-56(75)72-39-49-24-15-14-22-47(49)31-32-48-23-16-17-26-52(48)72;1-36(2)46(34-45(64)26-17-19-28-50(66)63-35-43-24-15-14-22-41(43)29-30-42-23-16-18-27-47(42)63)53(67)60-39(6)49(65)33-40-21-20-25-44(32-40)58(10,11)51(59-12)54(68)61-52(57(7,8)9)55(69)62(13)48(37(3)4)31-38(5)56(70)71/h12-15,18-24,31-34,38,49,54-56,58-60,65,68,78-80H,16-17,25-26,29-30,35-37H2,1-11H3,(H,69,74)(H,70,75)(H,71,81)(H,83,84)(H,85,86);14-17,20-26,29-30,33-35,37,41-43,53,58-60,67H,18-19,27-28,36,38-40H2,1-13H3,(H,68,77)(H,69,74)(H,70,78)(H,80,81);14-16,18,20-25,27,31-32,36-37,39,46,48,51-52,59H,17,19,26,28,33-35H2,1-13H3,(H,60,67)(H,61,68)(H,70,71)/b40-32+;44-35+;38-31+/t49-,54?,55?,56?,58?,59+,60-,65?;43-,53-,58+,59+,60-;39-,46-,48+,51+,52+/m110/s1
• InChIKey: TXPCOAYYUBSHGJ-QSURAFJCSA-N
• XLogP: 22.43
• TPSA: 722.91 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 33
• Rotatable Bonds: 75
• Heavy Atoms: 242
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3323.15
LogP ≤ 5	22.43
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[(3S)-3-[[(2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,9-dioxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2R)-3-[3-[2-[[4-[[(2R,5S)-5-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;6-[2-[3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]propanoylamino]-4-[[2-[3-[(3R)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]acetyl]oxymethyl]-6-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[(3S)-3-[[(2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,9-dioxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2R)-3-[3-[2-[[4-[[(2R,5S)-5-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;6-[2-[3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]propanoylamino]-4-[[2-[3-[(3R)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]acetyl]oxymethyl]-6-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 161014890) is (E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[(3S)-3-[[(2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,9-dioxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2R)-3-[3-[2-[[4-[[(2R,5S)-5-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;6-[2-[3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]propanoylamino]-4-[[2-[3-[(3R)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]acetyl]oxymethyl]-6-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[(3S)-3-[[(2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,9-dioxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2R)-3-[3-[2-[[4-[[(2R,5S)-5-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;6-[2-[3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]propanoylamino]-4-[[2-[3-[(3R)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]acetyl]oxymethyl]-6-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[(3S)-3-[[(2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,9-dioxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2R)-3-[3-[2-[[4-[[(2R,5S)-5-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;6-[2-[3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]propanoylamino]-4-[[2-[3-[(3R)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]acetyl]oxymethyl]-6-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CN[C@@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(CC(=O)OCc2cc(C)c(OC3OC(C(=O)O)C(O)C(O)C3O)c(NC(=O)CCNC(=O)CCCCC(=O)N3Cc4ccccc4C#Cc4ccccc43)c2)c1.CN[C@@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(CC(=O)OCc2ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CCCCC(=O)N3Cc4ccccc4C#Cc4ccccc43)C(C)C)cc2)c1.CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CCCCC(=O)N2Cc3ccccc3C#Cc3ccccc32)C(C)C)c1.

What is the InChIKey of (E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[(3S)-3-[[(2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,9-dioxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2R)-3-[3-[2-[[4-[[(2R,5S)-5-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;6-[2-[3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]propanoylamino]-4-[[2-[3-[(3R)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]acetyl]oxymethyl]-6-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is TXPCOAYYUBSHGJ-QSURAFJCSA-N. The full InChI is InChI=1S/C67H84N6O16.C66H84N6O10.C58H77N5O8/c1-38(2)49(32-40(4)63(83)84)72(11)62(82)60(66(5,6)7)71-61(81)59(68-10)67(8,9)46-23-18-19-41(33-46)35-53(77)87-37-42-31-39(3)57(88-65-56(80)54(78)55(79)58(89-65)64(85)86)47(34-42)70-51(75)29-30-69-50(74)25-16-17-26-52(76)73-36-45-22-13-12-20-43(45)27-28-44-21-14-15-24-48(44)73;1-41(2)53(35-44(6)64(80)81)71(13)63(79)60(65(7,8)9)70-62(78)59(67-12)66(10,11)50-25-20-21-46(37-50)38-57(76)82-40-45-29-33-51(34-30-45)68-61(77)43(5)36-54(73)58(42(3)4)69-55(74)27-18-19-28-56(75)72-39-49-24-15-14-22-47(49)31-32-48-23-16-17-26-52(48)72;1-36(2)46(34-45(64)26-17-19-28-50(66)63-35-43-24-15-14-22-41(43)29-30-42-23-16-18-27-47(42)63)53(67)60-39(6)49(65)33-40-21-20-25-44(32-40)58(10,11)51(59-12)54(68)61-52(57(7,8)9)55(69)62(13)48(37(3)4)31-38(5)56(70)71/h12-15,18-24,31-34,38,49,54-56,58-60,65,68,78-80H,16-17,25-26,29-30,35-37H2,1-11H3,(H,69,74)(H,70,75)(H,71,81)(H,83,84)(H,85,86);14-17,20-26,29-30,33-35,37,41-43,53,58-60,67H,18-19,27-28,36,38-40H2,1-13H3,(H,68,77)(H,69,74)(H,70,78)(H,80,81);14-16,18,20-25,27,31-32,36-37,39,46,48,51-52,59H,17,19,26,28,33-35H2,1-13H3,(H,60,67)(H,61,68)(H,70,71)/b40-32+;44-35+;38-31+/t49-,54?,55?,56?,58?,59+,60-,65?;43-,53-,58+,59+,60-;39-,46-,48+,51+,52+/m110/s1.

What are the key properties of (E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[(3S)-3-[[(2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,9-dioxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2R)-3-[3-[2-[[4-[[(2R,5S)-5-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;6-[2-[3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]propanoylamino]-4-[[2-[3-[(3R)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]acetyl]oxymethyl]-6-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[(3S)-3-[[(2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,9-dioxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2R)-3-[3-[2-[[4-[[(2R,5S)-5-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;6-[2-[3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]propanoylamino]-4-[[2-[3-[(3R)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]acetyl]oxymethyl]-6-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 3323.15 g/mol, XLogP of 22.43, 75 rotatable bonds, 18 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[(3S)-3-[[(2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,9-dioxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2R)-3-[3-[2-[[4-[[(2R,5S)-5-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;6-[2-[3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]propanoylamino]-4-[[2-[3-[(3R)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]acetyl]oxymethyl]-6-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 161014890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).