(2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(3R,4R,6S)-5-acetamido-2-[[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-[3-[(2-acetamido-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

C64H104N10O37 — CID 140541005

About (2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(3R,4R,6S)-5-acetamido-2-[[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-[3-[(2-acetamido-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,4S,5S)-2-[(3R,4R,6S)-5-acetamido-2-[[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-[3-[(2-acetamido-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 140541005) has the molecular formula C64H104N10O37 and a molecular weight of 1605.57 g/mol. Its IUPAC name is (2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(3R,4R,6S)-5-acetamido-2-[[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-[3-[(2-acetamido-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,4S,5S)-2-[(3R,4R,6S)-5-acetamido-2-[[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-[3-[(2-acetamido-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: 140541005
• Molecular Formula: C64H104N10O37
• Molecular Weight: 1605.57 g/mol
• Exact Mass: 1604.66
• IUPAC Name: (2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(3R,4R,6S)-5-acetamido-2-[[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-[3-[(2-acetamido-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)NC(CO)C(=O)NC(C(=O)NC(C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C)C(N)=O)C(C)O[C@H]1OC(CO[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)[C@H](O)C2NC(C)=O)[C@H](O)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O3)C2O)C1NC(C)=O
• InChI: InChI=1S/C64H104N10O37/c1-21(53(65)94)66-55(96)29-10-8-12-73(29)58(99)30-11-9-13-74(30)57(98)22(2)67-56(97)37(72-54(95)28(15-75)68-24(4)80)23(3)103-60-40(71-27(7)83)50(44(89)36(107-60)20-102-59-39(70-26(6)82)45(90)49(35(19-79)106-59)108-61-47(92)46(91)42(87)33(17-77)104-61)109-62-48(93)52(43(88)34(18-78)105-62)111-64(63(100)101)14-31(84)38(69-25(5)81)51(110-64)41(86)32(85)16-76/h21-23,28-52,59-62,75-79,84-93H,8-20H2,1-7H3,(H2,65,94)(H,66,96)(H,67,97)(H,68,80)(H,69,81)(H,70,82)(H,71,83)(H,72,95)(H,100,101)/t21?,22?,23?,28?,29?,30?,31-,32-,33?,34?,35?,36?,37?,38-,39?,40?,41-,42+,43+,44+,45-,46+,47?,48?,49-,50-,51?,52+,59-,60+,61+,62+,64+/m1/s1
• InChIKey: QLOCBCWSKVSSSK-BRTBCLRISA-N
• XLogP: -15.42
• TPSA: 720.46 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 36
• Rotatable Bonds: 33
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1605.57
LogP ≤ 5	-15.42
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(3R,4R,6S)-5-acetamido-2-[[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-[3-[(2-acetamido-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,4S,5S)-2-[(3R,4R,6S)-5-acetamido-2-[[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-[3-[(2-acetamido-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 140541005) is (2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(3R,4R,6S)-5-acetamido-2-[[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-[3-[(2-acetamido-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,4S,5S)-2-[(3R,4R,6S)-5-acetamido-2-[[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-[3-[(2-acetamido-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,4S,5S)-2-[(3R,4R,6S)-5-acetamido-2-[[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-[3-[(2-acetamido-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)NC(CO)C(=O)NC(C(=O)NC(C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C)C(N)=O)C(C)O[C@H]1OC(CO[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)[C@H](O)C2NC(C)=O)[C@H](O)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O3)C2O)C1NC(C)=O.

What is the InChIKey of (2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(3R,4R,6S)-5-acetamido-2-[[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-[3-[(2-acetamido-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 QLOCBCWSKVSSSK-BRTBCLRISA-N. The full InChI is InChI=1S/C64H104N10O37/c1-21(53(65)94)66-55(96)29-10-8-12-73(29)58(99)30-11-9-13-74(30)57(98)22(2)67-56(97)37(72-54(95)28(15-75)68-24(4)80)23(3)103-60-40(71-27(7)83)50(44(89)36(107-60)20-102-59-39(70-26(6)82)45(90)49(35(19-79)106-59)108-61-47(92)46(91)42(87)33(17-77)104-61)109-62-48(93)52(43(88)34(18-78)105-62)111-64(63(100)101)14-31(84)38(69-25(5)81)51(110-64)41(86)32(85)16-76/h21-23,28-52,59-62,75-79,84-93H,8-20H2,1-7H3,(H2,65,94)(H,66,96)(H,67,97)(H,68,80)(H,69,81)(H,70,82)(H,71,83)(H,72,95)(H,100,101)/t21?,22?,23?,28?,29?,30?,31-,32-,33?,34?,35?,36?,37?,38-,39?,40?,41-,42+,43+,44+,45-,46+,47?,48?,49-,50-,51?,52+,59-,60+,61+,62+,64+/m1/s1.

What are the key properties of (2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(3R,4R,6S)-5-acetamido-2-[[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-[3-[(2-acetamido-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,4S,5S)-2-[(3R,4R,6S)-5-acetamido-2-[[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-[3-[(2-acetamido-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 has a molecular weight of 1605.57 g/mol, XLogP of -15.42, 33 rotatable bonds, 24 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(3R,4R,6S)-5-acetamido-2-[[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-[3-[(2-acetamido-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 140541005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).