(2S)-2-[[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]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]propanoic acid

C35H59N3O16 — CID 148508406

About (2S)-2-[[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]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]propanoic acid

(2S)-2-[[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]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]propanoic acid (PubChem CID 148508406) has the molecular formula C35H59N3O16 and a molecular weight of 777.86 g/mol. Its IUPAC name is (2S)-2-[[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]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[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]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]propanoic acid
• PubChem CID: 148508406
• Molecular Formula: C35H59N3O16
• Molecular Weight: 777.86 g/mol
• Exact Mass: 777.39
• IUPAC Name: (2S)-2-[[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]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]propanoic acid
• SMILES: CC(CC(=O)[C@@H]1CCCN1C(=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)O
• InChI: InChI=1S/C35H59N3O16/c1-14(2)19(32(48)38-9-7-8-20(38)21(41)10-15(3)31(47)37-17(5)33(49)50)11-22(42)25(36)18(6)51-34-16(4)30(27(44)24(13-40)52-34)54-35-29(46)28(45)26(43)23(12-39)53-35/h14-20,23-30,34-35,39-40,43-46H,7-13,36H2,1-6H3,(H,37,47)(H,49,50)/t15?,16?,17-,18?,19?,20-,23?,24?,25-,26-,27-,28-,29?,30+,34-,35-/m0/s1
• InChIKey: MMAACIAMMJHZBG-LLHDJVIDSA-N
• XLogP: -2.97
• TPSA: 305.17 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	777.86
LogP ≤ 5	-2.97
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[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]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[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]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]propanoic acid (CID 148508406) is (2S)-2-[[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]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[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]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[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]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]propanoic acid is CC(CC(=O)[C@@H]1CCCN1C(=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)O.

What is the InChIKey of (2S)-2-[[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]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]propanoic acid?

The InChIKey is MMAACIAMMJHZBG-LLHDJVIDSA-N. The full InChI is InChI=1S/C35H59N3O16/c1-14(2)19(32(48)38-9-7-8-20(38)21(41)10-15(3)31(47)37-17(5)33(49)50)11-22(42)25(36)18(6)51-34-16(4)30(27(44)24(13-40)52-34)54-35-29(46)28(45)26(43)23(12-39)53-35/h14-20,23-30,34-35,39-40,43-46H,7-13,36H2,1-6H3,(H,37,47)(H,49,50)/t15?,16?,17-,18?,19?,20-,23?,24?,25-,26-,27-,28-,29?,30+,34-,35-/m0/s1.

What are the key properties of (2S)-2-[[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]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]propanoic acid?

(2S)-2-[[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]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]propanoic acid has a molecular weight of 777.86 g/mol, XLogP of -2.97, 18 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[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]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]propanoic acid is sourced from PubChem (CID 148508406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).