(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[[[(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]-methylcarbamoyl]oxymethyl]-2-[3-[[4-(1,2,4,5-tetrazin-3-yl)benzoyl]amino]propanoylamino]phenoxy]oxane-2-carboxylic acid

C65H91N11O18 — CID 168897192

About (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[[[(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]-methylcarbamoyl]oxymethyl]-2-[3-[[4-(1,2,4,5-tetrazin-3-yl)benzoyl]amino]propanoylamino]phenoxy]oxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[[[(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]-methylcarbamoyl]oxymethyl]-2-[3-[[4-(1,2,4,5-tetrazin-3-yl)benzoyl]amino]propanoylamino]phenoxy]oxane-2-carboxylic acid (PubChem CID 168897192) has the molecular formula C65H91N11O18 and a molecular weight of 1314.50 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[[[(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]-methylcarbamoyl]oxymethyl]-2-[3-[[4-(1,2,4,5-tetrazin-3-yl)benzoyl]amino]propanoylamino]phenoxy]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[[[(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]-methylcarbamoyl]oxymethyl]-2-[3-[[4-(1,2,4,5-tetrazin-3-yl)benzoyl]amino]propanoylamino]phenoxy]oxane-2-carboxylic acid
• PubChem CID: 168897192
• Molecular Formula: C65H91N11O18
• Molecular Weight: 1314.50 g/mol
• Exact Mass: 1313.65
• IUPAC Name: (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[[[(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]-methylcarbamoyl]oxymethyl]-2-[3-[[4-(1,2,4,5-tetrazin-3-yl)benzoyl]amino]propanoylamino]phenoxy]oxane-2-carboxylic acid
• SMILES: 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)OCc1ccc(O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)c2ccc(-c3nncnn3)cc2)c1)C(C)C
• InChI: InChI=1S/C65H91N11O18/c1-13-36(6)51(46(90-11)31-48(78)76-29-17-20-44(76)56(91-12)37(7)59(83)69-38(8)52(79)40-18-15-14-16-19-40)74(9)62(86)49(34(2)3)71-61(85)50(35(4)5)75(10)65(89)92-32-39-21-26-45(93-64-55(82)53(80)54(81)57(94-64)63(87)88)43(30-39)70-47(77)27-28-66-60(84)42-24-22-41(23-25-42)58-72-67-33-68-73-58/h14-16,18-19,21-26,30,33-38,44,46,49-57,64,79-82H,13,17,20,27-29,31-32H2,1-12H3,(H,66,84)(H,69,83)(H,70,77)(H,71,85)(H,87,88)/t36-,37+,38+,44-,46+,49-,50-,51-,52+,53-,54-,55+,56+,57-,64-/m0/s1
• InChIKey: LQSLYJMZUJJUPH-KLWJWIAWSA-N
• XLogP: 2.86
• TPSA: 393.26 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 31
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1314.50
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[[[(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]-methylcarbamoyl]oxymethyl]-2-[3-[[4-(1,2,4,5-tetrazin-3-yl)benzoyl]amino]propanoylamino]phenoxy]oxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[[[(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]-methylcarbamoyl]oxymethyl]-2-[3-[[4-(1,2,4,5-tetrazin-3-yl)benzoyl]amino]propanoylamino]phenoxy]oxane-2-carboxylic acid (CID 168897192) is (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[[[(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]-methylcarbamoyl]oxymethyl]-2-[3-[[4-(1,2,4,5-tetrazin-3-yl)benzoyl]amino]propanoylamino]phenoxy]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[[[(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]-methylcarbamoyl]oxymethyl]-2-[3-[[4-(1,2,4,5-tetrazin-3-yl)benzoyl]amino]propanoylamino]phenoxy]oxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[[[(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]-methylcarbamoyl]oxymethyl]-2-[3-[[4-(1,2,4,5-tetrazin-3-yl)benzoyl]amino]propanoylamino]phenoxy]oxane-2-carboxylic acid 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)OCc1ccc(O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)c2ccc(-c3nncnn3)cc2)c1)C(C)C.

What is the InChIKey of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[[[(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]-methylcarbamoyl]oxymethyl]-2-[3-[[4-(1,2,4,5-tetrazin-3-yl)benzoyl]amino]propanoylamino]phenoxy]oxane-2-carboxylic acid?

The InChIKey is LQSLYJMZUJJUPH-KLWJWIAWSA-N. The full InChI is InChI=1S/C65H91N11O18/c1-13-36(6)51(46(90-11)31-48(78)76-29-17-20-44(76)56(91-12)37(7)59(83)69-38(8)52(79)40-18-15-14-16-19-40)74(9)62(86)49(34(2)3)71-61(85)50(35(4)5)75(10)65(89)92-32-39-21-26-45(93-64-55(82)53(80)54(81)57(94-64)63(87)88)43(30-39)70-47(77)27-28-66-60(84)42-24-22-41(23-25-42)58-72-67-33-68-73-58/h14-16,18-19,21-26,30,33-38,44,46,49-57,64,79-82H,13,17,20,27-29,31-32H2,1-12H3,(H,66,84)(H,69,83)(H,70,77)(H,71,85)(H,87,88)/t36-,37+,38+,44-,46+,49-,50-,51-,52+,53-,54-,55+,56+,57-,64-/m0/s1.

What are the key properties of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[[[(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]-methylcarbamoyl]oxymethyl]-2-[3-[[4-(1,2,4,5-tetrazin-3-yl)benzoyl]amino]propanoylamino]phenoxy]oxane-2-carboxylic acid?

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[[[(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]-methylcarbamoyl]oxymethyl]-2-[3-[[4-(1,2,4,5-tetrazin-3-yl)benzoyl]amino]propanoylamino]phenoxy]oxane-2-carboxylic acid has a molecular weight of 1314.50 g/mol, XLogP of 2.86, 31 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[[[(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]-methylcarbamoyl]oxymethyl]-2-[3-[[4-(1,2,4,5-tetrazin-3-yl)benzoyl]amino]propanoylamino]phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 168897192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).