(2S)-2-[[(5S)-5-[[(5S)-5-[[4-[(2S)-1-[(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]-4-hydroxypyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]propanoic acid

C55H93N5O21 — CID 157218803

About (2S)-2-[[(5S)-5-[[(5S)-5-[[4-[(2S)-1-[(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]-4-hydroxypyrrolidin-2-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-[(2S)-1-[(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]-4-hydroxypyrrolidin-2-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 157218803) has the molecular formula C55H93N5O21 and a molecular weight of 1160.36 g/mol. Its IUPAC name is (2S)-2-[[(5S)-5-[[(5S)-5-[[4-[(2S)-1-[(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]-4-hydroxypyrrolidin-2-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-[(2S)-1-[(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]-4-hydroxypyrrolidin-2-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: 157218803
• Molecular Formula: C55H93N5O21
• Molecular Weight: 1160.36 g/mol
• Exact Mass: 1159.64
• IUPAC Name: (2S)-2-[[(5S)-5-[[(5S)-5-[[4-[(2S)-1-[(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]-4-hydroxypyrrolidin-2-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]1CC(O)CN1C(=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/C55H93N5O21/c1-22(2)32(51(74)59-43(25(7)8)39(67)17-33(23(3)4)50(73)58-29(12)53(76)77)16-36(64)28(11)57-49(72)26(9)14-37(65)35-15-31(63)19-60(35)52(75)34(24(5)6)18-38(66)42(56)30(13)78-54-27(10)48(45(69)41(21-62)79-54)81-55-47(71)46(70)44(68)40(20-61)80-55/h22-35,40-48,54-55,61-63,68-71H,14-21,56H2,1-13H3,(H,57,72)(H,58,73)(H,59,74)(H,76,77)/t26?,27?,28-,29-,30?,31?,32?,33?,34?,35-,40?,41?,42-,43-,44-,45-,46-,47?,48+,54-,55-/m0/s1
• InChIKey: ASSTWMXLCZIYAU-GPTVYASCSA-N
• XLogP: -1.90
• TPSA: 417.74 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 31
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1160.36
LogP ≤ 5	-1.90
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(5S)-5-[[(5S)-5-[[4-[(2S)-1-[(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]-4-hydroxypyrrolidin-2-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-[(2S)-1-[(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]-4-hydroxypyrrolidin-2-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 157218803) is (2S)-2-[[(5S)-5-[[(5S)-5-[[4-[(2S)-1-[(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]-4-hydroxypyrrolidin-2-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-[(2S)-1-[(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]-4-hydroxypyrrolidin-2-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-[(2S)-1-[(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]-4-hydroxypyrrolidin-2-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]1CC(O)CN1C(=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-[(2S)-1-[(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]-4-hydroxypyrrolidin-2-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 ASSTWMXLCZIYAU-GPTVYASCSA-N. The full InChI is InChI=1S/C55H93N5O21/c1-22(2)32(51(74)59-43(25(7)8)39(67)17-33(23(3)4)50(73)58-29(12)53(76)77)16-36(64)28(11)57-49(72)26(9)14-37(65)35-15-31(63)19-60(35)52(75)34(24(5)6)18-38(66)42(56)30(13)78-54-27(10)48(45(69)41(21-62)79-54)81-55-47(71)46(70)44(68)40(20-61)80-55/h22-35,40-48,54-55,61-63,68-71H,14-21,56H2,1-13H3,(H,57,72)(H,58,73)(H,59,74)(H,76,77)/t26?,27?,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-[(2S)-1-[(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]-4-hydroxypyrrolidin-2-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-[(2S)-1-[(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]-4-hydroxypyrrolidin-2-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 1160.36 g/mol, XLogP of -1.90, 31 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(5S)-5-[[(5S)-5-[[4-[(2S)-1-[(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]-4-hydroxypyrrolidin-2-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 157218803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).