(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-amino-5-oxopentanoyl]amino]-4-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-4-oxobutanoic acid

C25H41N5O17 — CID 11354451

About (2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-amino-5-oxopentanoyl]amino]-4-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-4-oxobutanoic acid

(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-amino-5-oxopentanoyl]amino]-4-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 11354451) has the molecular formula C25H41N5O17 and a molecular weight of 683.62 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-amino-5-oxopentanoyl]amino]-4-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-amino-5-oxopentanoyl]amino]-4-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 11354451
• Molecular Formula: C25H41N5O17
• Molecular Weight: 683.62 g/mol
• Exact Mass: 683.25
• IUPAC Name: (2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-amino-5-oxopentanoyl]amino]-4-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)C(=O)O
• InChI: InChI=1S/C25H41N5O17/c1-8(33)27-5-15(36)28-9(2-3-13(26)34)22(42)29-10(24(43)44)4-14(35)30-23-19(40)18(39)21(12(7-32)45-23)47-25-20(41)17(38)16(37)11(6-31)46-25/h9-12,16-21,23,25,31-32,37-41H,2-7H2,1H3,(H2,26,34)(H,27,33)(H,28,36)(H,29,42)(H,30,35)(H,43,44)/t9-,10-,11+,12+,16-,17-,18+,19+,20+,21+,23+,25-/m0/s1
• InChIKey: IZYATGMWTBELPY-KYNKLTDPSA-N
• XLogP: -8.43
• TPSA: 366.09 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	683.62
LogP ≤ 5	-8.43
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-amino-5-oxopentanoyl]amino]-4-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-amino-5-oxopentanoyl]amino]-4-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-4-oxobutanoic acid (CID 11354451) is (2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-amino-5-oxopentanoyl]amino]-4-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-amino-5-oxopentanoyl]amino]-4-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-amino-5-oxopentanoyl]amino]-4-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-4-oxobutanoic acid is CC(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-amino-5-oxopentanoyl]amino]-4-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is IZYATGMWTBELPY-KYNKLTDPSA-N. The full InChI is InChI=1S/C25H41N5O17/c1-8(33)27-5-15(36)28-9(2-3-13(26)34)22(42)29-10(24(43)44)4-14(35)30-23-19(40)18(39)21(12(7-32)45-23)47-25-20(41)17(38)16(37)11(6-31)46-25/h9-12,16-21,23,25,31-32,37-41H,2-7H2,1H3,(H2,26,34)(H,27,33)(H,28,36)(H,29,42)(H,30,35)(H,43,44)/t9-,10-,11+,12+,16-,17-,18+,19+,20+,21+,23+,25-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-amino-5-oxopentanoyl]amino]-4-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-4-oxobutanoic acid?

(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-amino-5-oxopentanoyl]amino]-4-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 683.62 g/mol, XLogP of -8.43, 16 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-amino-5-oxopentanoyl]amino]-4-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 11354451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).