(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-2-[(3R,4R,5S,6R)-3-acetyl-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]pentanedioic acid

C27H46N4O16 — CID 57041759

About (2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-2-[(3R,4R,5S,6R)-3-acetyl-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]pentanedioic acid

(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-2-[(3R,4R,5S,6R)-3-acetyl-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]pentanedioic acid (PubChem CID 57041759) has the molecular formula C27H46N4O16 and a molecular weight of 682.68 g/mol. Its IUPAC name is (2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-2-[(3R,4R,5S,6R)-3-acetyl-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-2-[(3R,4R,5S,6R)-3-acetyl-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]pentanedioic acid
• PubChem CID: 57041759
• Molecular Formula: C27H46N4O16
• Molecular Weight: 682.68 g/mol
• Exact Mass: 682.29
• IUPAC Name: (2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-2-[(3R,4R,5S,6R)-3-acetyl-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]pentanedioic acid
• SMILES: CC(=O)N[C@@H]1[C@@H](OC(C)CN(C(=O)[C@H](C)N)[C@](CCC(=O)O)(C(=O)O)C2O[C@H](CO)[C@@H](O)[C@H](O)[C@]2(N)C(C)=O)[C@H](O)[C@@H](CO)O[C@@H]1O
• InChI: InChI=1S/C27H46N4O16/c1-10(45-20-17(30-13(4)35)23(42)46-14(8-32)18(20)38)7-31(22(41)11(2)28)26(25(43)44,6-5-16(36)37)24-27(29,12(3)34)21(40)19(39)15(9-33)47-24/h10-11,14-15,17-21,23-24,32-33,38-40,42H,5-9,28-29H2,1-4H3,(H,30,35)(H,36,37)(H,43,44)/t10?,11-,14+,15+,17+,18+,19+,20+,21-,23-,24?,26-,27+/m0/s1
• InChIKey: KRPCLBGVDFGJGK-ZMNNXKPVSA-N
• XLogP: -6.03
• TPSA: 342.19 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	682.68
LogP ≤ 5	-6.03
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-2-[(3R,4R,5S,6R)-3-acetyl-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]pentanedioic acid?

The IUPAC name of (2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-2-[(3R,4R,5S,6R)-3-acetyl-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]pentanedioic acid (CID 57041759) is (2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-2-[(3R,4R,5S,6R)-3-acetyl-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]pentanedioic acid.

What is the SMILES notation for (2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-2-[(3R,4R,5S,6R)-3-acetyl-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]pentanedioic acid?

The canonical SMILES for (2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-2-[(3R,4R,5S,6R)-3-acetyl-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]pentanedioic acid is CC(=O)N[C@@H]1[C@@H](OC(C)CN(C(=O)[C@H](C)N)[C@](CCC(=O)O)(C(=O)O)C2O[C@H](CO)[C@@H](O)[C@H](O)[C@]2(N)C(C)=O)[C@H](O)[C@@H](CO)O[C@@H]1O.

What is the InChIKey of (2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-2-[(3R,4R,5S,6R)-3-acetyl-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]pentanedioic acid?

The InChIKey is KRPCLBGVDFGJGK-ZMNNXKPVSA-N. The full InChI is InChI=1S/C27H46N4O16/c1-10(45-20-17(30-13(4)35)23(42)46-14(8-32)18(20)38)7-31(22(41)11(2)28)26(25(43)44,6-5-16(36)37)24-27(29,12(3)34)21(40)19(39)15(9-33)47-24/h10-11,14-15,17-21,23-24,32-33,38-40,42H,5-9,28-29H2,1-4H3,(H,30,35)(H,36,37)(H,43,44)/t10?,11-,14+,15+,17+,18+,19+,20+,21-,23-,24?,26-,27+/m0/s1.

What are the key properties of (2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-2-[(3R,4R,5S,6R)-3-acetyl-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]pentanedioic acid?

(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-2-[(3R,4R,5S,6R)-3-acetyl-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]pentanedioic acid has a molecular weight of 682.68 g/mol, XLogP of -6.03, 15 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-2-[(3R,4R,5S,6R)-3-acetyl-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]pentanedioic acid is sourced from PubChem (CID 57041759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).