(2S,4S,5R)-5-acetamido-2-[(2R,4S,5S,6R)-2-[(3S,4R,5R)-5-acetamido-6-[4-[[(5S)-5-amino-6-[[2-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl]amino]-4-oxobutoxy]-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C58H98N12O34 — CID 22771026

About (2S,4S,5R)-5-acetamido-2-[(2R,4S,5S,6R)-2-[(3S,4R,5R)-5-acetamido-6-[4-[[(5S)-5-amino-6-[[2-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl]amino]-4-oxobutoxy]-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-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,4S,5R)-5-acetamido-2-[(2R,4S,5S,6R)-2-[(3S,4R,5R)-5-acetamido-6-[4-[[(5S)-5-amino-6-[[2-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl]amino]-4-oxobutoxy]-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-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 22771026) has the molecular formula C58H98N12O34 and a molecular weight of 1507.47 g/mol. Its IUPAC name is (2S,4S,5R)-5-acetamido-2-[(2R,4S,5S,6R)-2-[(3S,4R,5R)-5-acetamido-6-[4-[[(5S)-5-amino-6-[[2-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl]amino]-4-oxobutoxy]-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-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,4S,5R)-5-acetamido-2-[(2R,4S,5S,6R)-2-[(3S,4R,5R)-5-acetamido-6-[4-[[(5S)-5-amino-6-[[2-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl]amino]-4-oxobutoxy]-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-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: 22771026
• Molecular Formula: C58H98N12O34
• Molecular Weight: 1507.47 g/mol
• Exact Mass: 1506.63
• IUPAC Name: (2S,4S,5R)-5-acetamido-2-[(2R,4S,5S,6R)-2-[(3S,4R,5R)-5-acetamido-6-[4-[[(5S)-5-amino-6-[[2-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl]amino]-4-oxobutoxy]-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-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(OCCCC(=O)NCCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)OC(CO)[C@@H](O[C@H]2O[C@H](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)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C58H98N12O34/c1-22-39(84)42(87)43(88)54(98-22)102-47-38(67-24(3)76)53(100-32(21-74)45(47)101-55-44(89)48(41(86)31(20-73)99-55)104-58(56(95)96)15-29(77)37(66-23(2)75)46(103-58)40(85)30(78)19-72)97-13-7-10-33(79)62-11-5-4-8-25(59)49(90)64-16-34(80)68-26(9-6-12-63-57(60)61)50(91)65-17-35(81)69-27(14-36(82)83)51(92)70-28(18-71)52(93)94/h22,25-32,37-48,53-55,71-74,77-78,84-89H,4-21,59H2,1-3H3,(H,62,79)(H,64,90)(H,65,91)(H,66,75)(H,67,76)(H,68,80)(H,69,81)(H,70,92)(H,82,83)(H,93,94)(H,95,96)(H4,60,61,63)/t22-,25-,26-,27-,28-,29-,30+,31+,32?,37+,38+,39+,40+,41-,42+,43-,44?,45+,46?,47+,48-,53?,54-,55+,58-/m0/s1
• InChIKey: NXVGHOVGLROUOL-BRTVKCALSA-N
• XLogP: -14.52
• TPSA: 751.72 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 33
• Rotatable Bonds: 42
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1507.47
LogP ≤ 5	-14.52
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-5-acetamido-2-[(2R,4S,5S,6R)-2-[(3S,4R,5R)-5-acetamido-6-[4-[[(5S)-5-amino-6-[[2-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl]amino]-4-oxobutoxy]-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-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,4S,5R)-5-acetamido-2-[(2R,4S,5S,6R)-2-[(3S,4R,5R)-5-acetamido-6-[4-[[(5S)-5-amino-6-[[2-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl]amino]-4-oxobutoxy]-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-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 22771026) is (2S,4S,5R)-5-acetamido-2-[(2R,4S,5S,6R)-2-[(3S,4R,5R)-5-acetamido-6-[4-[[(5S)-5-amino-6-[[2-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl]amino]-4-oxobutoxy]-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-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,4S,5R)-5-acetamido-2-[(2R,4S,5S,6R)-2-[(3S,4R,5R)-5-acetamido-6-[4-[[(5S)-5-amino-6-[[2-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl]amino]-4-oxobutoxy]-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-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,4S,5R)-5-acetamido-2-[(2R,4S,5S,6R)-2-[(3S,4R,5R)-5-acetamido-6-[4-[[(5S)-5-amino-6-[[2-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl]amino]-4-oxobutoxy]-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-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(OCCCC(=O)NCCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)OC(CO)[C@@H](O[C@H]2O[C@H](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)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S,4S,5R)-5-acetamido-2-[(2R,4S,5S,6R)-2-[(3S,4R,5R)-5-acetamido-6-[4-[[(5S)-5-amino-6-[[2-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl]amino]-4-oxobutoxy]-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-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 NXVGHOVGLROUOL-BRTVKCALSA-N. The full InChI is InChI=1S/C58H98N12O34/c1-22-39(84)42(87)43(88)54(98-22)102-47-38(67-24(3)76)53(100-32(21-74)45(47)101-55-44(89)48(41(86)31(20-73)99-55)104-58(56(95)96)15-29(77)37(66-23(2)75)46(103-58)40(85)30(78)19-72)97-13-7-10-33(79)62-11-5-4-8-25(59)49(90)64-16-34(80)68-26(9-6-12-63-57(60)61)50(91)65-17-35(81)69-27(14-36(82)83)51(92)70-28(18-71)52(93)94/h22,25-32,37-48,53-55,71-74,77-78,84-89H,4-21,59H2,1-3H3,(H,62,79)(H,64,90)(H,65,91)(H,66,75)(H,67,76)(H,68,80)(H,69,81)(H,70,92)(H,82,83)(H,93,94)(H,95,96)(H4,60,61,63)/t22-,25-,26-,27-,28-,29-,30+,31+,32?,37+,38+,39+,40+,41-,42+,43-,44?,45+,46?,47+,48-,53?,54-,55+,58-/m0/s1.

What are the key properties of (2S,4S,5R)-5-acetamido-2-[(2R,4S,5S,6R)-2-[(3S,4R,5R)-5-acetamido-6-[4-[[(5S)-5-amino-6-[[2-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl]amino]-4-oxobutoxy]-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-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,4S,5R)-5-acetamido-2-[(2R,4S,5S,6R)-2-[(3S,4R,5R)-5-acetamido-6-[4-[[(5S)-5-amino-6-[[2-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl]amino]-4-oxobutoxy]-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-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 1507.47 g/mol, XLogP of -14.52, 42 rotatable bonds, 26 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5R)-5-acetamido-2-[(2R,4S,5S,6R)-2-[(3S,4R,5R)-5-acetamido-6-[4-[[(5S)-5-amino-6-[[2-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl]amino]-4-oxobutoxy]-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-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 22771026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).