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

C25H46N6O11 — CID 22819454

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

(2S)-2-[[(4R)-4-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoic acid (PubChem CID 22819454) has the molecular formula C25H46N6O11 and a molecular weight of 606.67 g/mol. Its IUPAC name is (2S)-2-[[(4R)-4-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(4R)-4-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoic acid
• PubChem CID: 22819454
• Molecular Formula: C25H46N6O11
• Molecular Weight: 606.67 g/mol
• Exact Mass: 606.32
• IUPAC Name: (2S)-2-[[(4R)-4-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoic acid
• SMILES: CC(=O)N[C@@H]1[C@@H](OC(C)CN(C(=O)[C@H](C)N)[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)O)C(N)=O)[C@H](O)[C@@H](CO)O[C@@H]1O
• InChI: InChI=1S/C25H46N6O11/c1-12(41-21-19(29-14(3)33)25(40)42-17(11-32)20(21)35)10-31(23(37)13(2)27)16(22(28)36)7-8-18(34)30-15(24(38)39)6-4-5-9-26/h12-13,15-17,19-21,25,32,35,40H,4-11,26-27H2,1-3H3,(H2,28,36)(H,29,33)(H,30,34)(H,38,39)/t12?,13-,15-,16+,17+,19+,20+,21+,25-/m0/s1
• InChIKey: FOLVNKNLBRGDKY-HNLJHAFHSA-N
• XLogP: -4.16
• TPSA: 290.09 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	606.67
LogP ≤ 5	-4.16
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(4R)-4-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoic acid (CID 22819454) is (2S)-2-[[(4R)-4-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoic acid.

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

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

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

The InChIKey is FOLVNKNLBRGDKY-HNLJHAFHSA-N. The full InChI is InChI=1S/C25H46N6O11/c1-12(41-21-19(29-14(3)33)25(40)42-17(11-32)20(21)35)10-31(23(37)13(2)27)16(22(28)36)7-8-18(34)30-15(24(38)39)6-4-5-9-26/h12-13,15-17,19-21,25,32,35,40H,4-11,26-27H2,1-3H3,(H2,28,36)(H,29,33)(H,30,34)(H,38,39)/t12?,13-,15-,16+,17+,19+,20+,21+,25-/m0/s1.

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

(2S)-2-[[(4R)-4-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoic acid has a molecular weight of 606.67 g/mol, XLogP of -4.16, 18 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(4R)-4-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoic acid is sourced from PubChem (CID 22819454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).