(2S,4R,5R)-5-acetamido-2-[(2R,3S,5S)-2-[(3R,5R,6S)-5-acetamido-2-[[(2R,3S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-[3-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-hydroxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C71H114N12O39 — CID 91615457

IUPAC(2S,4R,5R)-5-acetamido-2-[(2R,3S,5S)-2-[(3R,5R,6S)-5-acetamido-2-[[(2R,3S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-[3-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-hydroxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

SMILESCC(=O)N[C@@H]1C(O[C@@H]2OC(CO)[C@H](O)C(O[C@]3(C(=O)O)C[C@@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O3)[C@@H]2O)[C@@H](O)C(CO[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO)[C@H](O)C(O)[C@@H]3O)C(O)[C@@H]2NC(C)=O)O[C@@H]1OC(C)C(NC(=O)C(CO)NC(=O)CNC(=O)C1CCCN1C(C)=O)C(=O)NC(C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C)C(N)=O

InChIInChI=1S/C71H114N12O39/c1-25(59(72)104)74-62(107)34-12-9-15-82(34)65(110)35-13-10-16-83(35)64(109)26(2)75-63(108)43(80-60(105)32(19-84)79-42(95)18-73-61(106)33-11-8-14-81(33)31(7)92)27(3)114-67-46(78-30(6)91)56(50(99)41(118-67)24-113-66-45(77-29(5)90)51(100)55(40(23-88)117-66)119-68-53(102)52(101)48(97)38(21-86)115-68)120-69-54(103)58(49(98)39(22-87)116-69)122-71(70(111)112)17-36(93)44(76-28(4)89)57(121-71)47(96)37(94)20-85/h25-27,32-41,43-58,66-69,84-88,93-94,96-103H,8-24H2,1-7H3,(H2,72,104)(H,73,106)(H,74,107)(H,75,108)(H,76,89)(H,77,90)(H,78,91)(H,79,95)(H,80,105)(H,111,112)/t25?,26?,27?,32?,33?,34?,35?,36-,37-,38?,39?,40?,41?,43?,44-,45+,46-,47-,48+,49+,50+,51?,52?,53+,54+,55-,56?,57?,58?,66-,67+,68+,69+,71+/m1/s1

InChIKeyLXGMAVRXQAAFIJ-RAISIQLBSA-N

MW1759.74 g/mol

LogP-16.31

Rot. Bonds36

About (2S,4R,5R)-5-acetamido-2-[(2R,3S,5S)-2-[(3R,5R,6S)-5-acetamido-2-[[(2R,3S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-[3-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-hydroxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2S,4R,5R)-5-acetamido-2-[(2R,3S,5S)-2-[(3R,5R,6S)-5-acetamido-2-[[(2R,3S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-[3-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-hydroxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 91615457) has the molecular formula C71H114N12O39 and a molecular weight of 1759.74 g/mol. Its IUPAC name is (2S,4R,5R)-5-acetamido-2-[(2R,3S,5S)-2-[(3R,5R,6S)-5-acetamido-2-[[(2R,3S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-[3-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-hydroxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name	(2S,4R,5R)-5-acetamido-2-[(2R,3S,5S)-2-[(3R,5R,6S)-5-acetamido-2-[[(2R,3S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-[3-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-hydroxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID	91615457
Molecular Formula	C71H114N12O39
Molecular Weight	1759.74 g/mol
Exact Mass	1758.73
IUPAC Name	(2S,4R,5R)-5-acetamido-2-[(2R,3S,5S)-2-[(3R,5R,6S)-5-acetamido-2-[[(2R,3S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-[3-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-hydroxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES	CC(=O)N[C@@H]1C(O[C@@H]2OC(CO)[C@H](O)C(O[C@]3(C(=O)O)C[C@@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O3)[C@@H]2O)[C@@H](O)C(CO[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO)[C@H](O)C(O)[C@@H]3O)C(O)[C@@H]2NC(C)=O)O[C@@H]1OC(C)C(NC(=O)C(CO)NC(=O)CNC(=O)C1CCCN1C(C)=O)C(=O)NC(C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C)C(N)=O
InChI	InChI=1S/C71H114N12O39/c1-25(59(72)104)74-62(107)34-12-9-15-82(34)65(110)35-13-10-16-83(35)64(109)26(2)75-63(108)43(80-60(105)32(19-84)79-42(95)18-73-61(106)33-11-8-14-81(33)31(7)92)27(3)114-67-46(78-30(6)91)56(50(99)41(118-67)24-113-66-45(77-29(5)90)51(100)55(40(23-88)117-66)119-68-53(102)52(101)48(97)38(21-86)115-68)120-69-54(103)58(49(98)39(22-87)116-69)122-71(70(111)112)17-36(93)44(76-28(4)89)57(121-71)47(96)37(94)20-85/h25-27,32-41,43-58,66-69,84-88,93-94,96-103H,8-24H2,1-7H3,(H2,72,104)(H,73,106)(H,74,107)(H,75,108)(H,76,89)(H,77,90)(H,78,91)(H,79,95)(H,80,105)(H,111,112)/t25?,26?,27?,32?,33?,34?,35?,36-,37-,38?,39?,40?,41?,43?,44-,45+,46-,47-,48+,49+,50+,51?,52?,53+,54+,55-,56?,57?,58?,66-,67+,68+,69+,71+/m1/s1
InChIKey	LXGMAVRXQAAFIJ-RAISIQLBSA-N
XLogP	-16.31
TPSA	769.87 Å²
H-Bond Donors	25
H-Bond Acceptors	38
Rotatable Bonds	36
Heavy Atoms	122
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1759.74
LogP ≤ 5	-16.31
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	38

Analyze (2S,4R,5R)-5-acetamido-2-[(2R,3S,5S)-2-[(3R,5R,6S)-5-acetamido-2-[[(2R,3S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-[3-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-hydroxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-5-acetamido-2-[(2R,3S,5S)-2-[(3R,5R,6S)-5-acetamido-2-[[(2R,3S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-[3-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-hydroxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of (2S,4R,5R)-5-acetamido-2-[(2R,3S,5S)-2-[(3R,5R,6S)-5-acetamido-2-[[(2R,3S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-[3-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-hydroxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 91615457) is (2S,4R,5R)-5-acetamido-2-[(2R,3S,5S)-2-[(3R,5R,6S)-5-acetamido-2-[[(2R,3S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-[3-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-hydroxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,4R,5R)-5-acetamido-2-[(2R,3S,5S)-2-[(3R,5R,6S)-5-acetamido-2-[[(2R,3S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-[3-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-hydroxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The canonical SMILES for (2S,4R,5R)-5-acetamido-2-[(2R,3S,5S)-2-[(3R,5R,6S)-5-acetamido-2-[[(2R,3S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-[3-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-hydroxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)N[C@@H]1C(O[C@@H]2OC(CO)[C@H](O)C(O[C@]3(C(=O)O)C[C@@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O3)[C@@H]2O)[C@@H](O)C(CO[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO)[C@H](O)C(O)[C@@H]3O)C(O)[C@@H]2NC(C)=O)O[C@@H]1OC(C)C(NC(=O)C(CO)NC(=O)CNC(=O)C1CCCN1C(C)=O)C(=O)NC(C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C)C(N)=O.

What is the InChIKey of (2S,4R,5R)-5-acetamido-2-[(2R,3S,5S)-2-[(3R,5R,6S)-5-acetamido-2-[[(2R,3S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-[3-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-hydroxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The InChIKey is LXGMAVRXQAAFIJ-RAISIQLBSA-N. The full InChI is InChI=1S/C71H114N12O39/c1-25(59(72)104)74-62(107)34-12-9-15-82(34)65(110)35-13-10-16-83(35)64(109)26(2)75-63(108)43(80-60(105)32(19-84)79-42(95)18-73-61(106)33-11-8-14-81(33)31(7)92)27(3)114-67-46(78-30(6)91)56(50(99)41(118-67)24-113-66-45(77-29(5)90)51(100)55(40(23-88)117-66)119-68-53(102)52(101)48(97)38(21-86)115-68)120-69-54(103)58(49(98)39(22-87)116-69)122-71(70(111)112)17-36(93)44(76-28(4)89)57(121-71)47(96)37(94)20-85/h25-27,32-41,43-58,66-69,84-88,93-94,96-103H,8-24H2,1-7H3,(H2,72,104)(H,73,106)(H,74,107)(H,75,108)(H,76,89)(H,77,90)(H,78,91)(H,79,95)(H,80,105)(H,111,112)/t25?,26?,27?,32?,33?,34?,35?,36-,37-,38?,39?,40?,41?,43?,44-,45+,46-,47-,48+,49+,50+,51?,52?,53+,54+,55-,56?,57?,58?,66-,67+,68+,69+,71+/m1/s1.

What are the key properties of (2S,4R,5R)-5-acetamido-2-[(2R,3S,5S)-2-[(3R,5R,6S)-5-acetamido-2-[[(2R,3S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-[3-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-hydroxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

Where does this data come from?

All data for (2S,4R,5R)-5-acetamido-2-[(2R,3S,5S)-2-[(3R,5R,6S)-5-acetamido-2-[[(2R,3S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-[3-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-hydroxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 91615457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).