(2S)-2-[[(5S)-5-[[(5S)-5-[[4-[(4S)-3-[(5S)-5-amino-6-[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-oxo-2-propan-2-ylheptanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-2-methyl-4-oxobutanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]propanoic acid

C56H95N5O21 — CID 158384882

About (2S)-2-[[(5S)-5-[[(5S)-5-[[4-[(4S)-3-[(5S)-5-amino-6-[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-oxo-2-propan-2-ylheptanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-2-methyl-4-oxobutanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]propanoic acid

(2S)-2-[[(5S)-5-[[(5S)-5-[[4-[(4S)-3-[(5S)-5-amino-6-[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-oxo-2-propan-2-ylheptanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-2-methyl-4-oxobutanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]propanoic acid (PubChem CID 158384882) has the molecular formula C56H95N5O21 and a molecular weight of 1174.39 g/mol. Its IUPAC name is (2S)-2-[[(5S)-5-[[(5S)-5-[[4-[(4S)-3-[(5S)-5-amino-6-[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-oxo-2-propan-2-ylheptanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-2-methyl-4-oxobutanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(5S)-5-[[(5S)-5-[[4-[(4S)-3-[(5S)-5-amino-6-[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-oxo-2-propan-2-ylheptanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-2-methyl-4-oxobutanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]propanoic acid
• PubChem CID: 158384882
• Molecular Formula: C56H95N5O21
• Molecular Weight: 1174.39 g/mol
• Exact Mass: 1173.65
• IUPAC Name: (2S)-2-[[(5S)-5-[[(5S)-5-[[4-[(4S)-3-[(5S)-5-amino-6-[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-oxo-2-propan-2-ylheptanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-2-methyl-4-oxobutanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]propanoic acid
• SMILES: CC(CC(=O)[C@@H]1COC(C)(C)N1C(=O)C(CC(=O)[C@@H](N)C(C)O[C@H]1OC(CO)[C@H](O)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)C1C)C(C)C)C(=O)N[C@@H](C)C(=O)CC(C(=O)N[C@H](C(=O)CC(C(=O)N[C@@H](C)C(=O)O)C(C)C)C(C)C)C(C)C
• InChI: InChI=1S/C56H95N5O21/c1-23(2)32(51(74)60-43(26(7)8)39(67)18-33(24(3)4)50(73)59-30(12)53(76)77)17-36(64)29(11)58-49(72)27(9)16-37(65)35-22-78-56(14,15)61(35)52(75)34(25(5)6)19-38(66)42(57)31(13)79-54-28(10)48(45(69)41(21-63)80-54)82-55-47(71)46(70)44(68)40(20-62)81-55/h23-35,40-48,54-55,62-63,68-71H,16-22,57H2,1-15H3,(H,58,72)(H,59,73)(H,60,74)(H,76,77)/t27?,28?,29-,30-,31?,32?,33?,34?,35-,40?,41?,42-,43-,44-,45-,46-,47?,48+,54-,55-/m0/s1
• InChIKey: GWGAVAOPNHFVIJ-GNDQLADLSA-N
• XLogP: -0.89
• TPSA: 406.74 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 31
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1174.39
LogP ≤ 5	-0.89
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(5S)-5-[[(5S)-5-[[4-[(4S)-3-[(5S)-5-amino-6-[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-oxo-2-propan-2-ylheptanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-2-methyl-4-oxobutanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(5S)-5-[[(5S)-5-[[4-[(4S)-3-[(5S)-5-amino-6-[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-oxo-2-propan-2-ylheptanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-2-methyl-4-oxobutanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]propanoic acid (CID 158384882) is (2S)-2-[[(5S)-5-[[(5S)-5-[[4-[(4S)-3-[(5S)-5-amino-6-[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-oxo-2-propan-2-ylheptanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-2-methyl-4-oxobutanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(5S)-5-[[(5S)-5-[[4-[(4S)-3-[(5S)-5-amino-6-[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-oxo-2-propan-2-ylheptanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-2-methyl-4-oxobutanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(5S)-5-[[(5S)-5-[[4-[(4S)-3-[(5S)-5-amino-6-[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-oxo-2-propan-2-ylheptanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-2-methyl-4-oxobutanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]propanoic acid is CC(CC(=O)[C@@H]1COC(C)(C)N1C(=O)C(CC(=O)[C@@H](N)C(C)O[C@H]1OC(CO)[C@H](O)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)C1C)C(C)C)C(=O)N[C@@H](C)C(=O)CC(C(=O)N[C@H](C(=O)CC(C(=O)N[C@@H](C)C(=O)O)C(C)C)C(C)C)C(C)C.

What is the InChIKey of (2S)-2-[[(5S)-5-[[(5S)-5-[[4-[(4S)-3-[(5S)-5-amino-6-[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-oxo-2-propan-2-ylheptanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-2-methyl-4-oxobutanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]propanoic acid?

The InChIKey is GWGAVAOPNHFVIJ-GNDQLADLSA-N. The full InChI is InChI=1S/C56H95N5O21/c1-23(2)32(51(74)60-43(26(7)8)39(67)18-33(24(3)4)50(73)59-30(12)53(76)77)17-36(64)29(11)58-49(72)27(9)16-37(65)35-22-78-56(14,15)61(35)52(75)34(25(5)6)19-38(66)42(57)31(13)79-54-28(10)48(45(69)41(21-63)80-54)82-55-47(71)46(70)44(68)40(20-62)81-55/h23-35,40-48,54-55,62-63,68-71H,16-22,57H2,1-15H3,(H,58,72)(H,59,73)(H,60,74)(H,76,77)/t27?,28?,29-,30-,31?,32?,33?,34?,35-,40?,41?,42-,43-,44-,45-,46-,47?,48+,54-,55-/m0/s1.

What are the key properties of (2S)-2-[[(5S)-5-[[(5S)-5-[[4-[(4S)-3-[(5S)-5-amino-6-[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-oxo-2-propan-2-ylheptanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-2-methyl-4-oxobutanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]propanoic acid?

(2S)-2-[[(5S)-5-[[(5S)-5-[[4-[(4S)-3-[(5S)-5-amino-6-[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-oxo-2-propan-2-ylheptanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-2-methyl-4-oxobutanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]propanoic acid has a molecular weight of 1174.39 g/mol, XLogP of -0.89, 31 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(5S)-5-[[(5S)-5-[[4-[(4S)-3-[(5S)-5-amino-6-[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-oxo-2-propan-2-ylheptanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-2-methyl-4-oxobutanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]propanoic acid is sourced from PubChem (CID 158384882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).