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

C27H50N6O11 — CID 18608210

About (2S)-2-[[(4R)-4-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-amino-3-methylbutanoyl]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-amino-3-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoic acid (PubChem CID 18608210) has the molecular formula C27H50N6O11 and a molecular weight of 634.73 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-amino-3-methylbutanoyl]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-amino-3-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoic acid
• PubChem CID: 18608210
• Molecular Formula: C27H50N6O11
• Molecular Weight: 634.73 g/mol
• Exact Mass: 634.35
• 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-amino-3-methylbutanoyl]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](N)C(C)C)[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/C27H50N6O11/c1-13(2)20(29)25(39)33(17(24(30)38)8-9-19(36)32-16(26(40)41)7-5-6-10-28)11-14(3)43-23-21(31-15(4)35)27(42)44-18(12-34)22(23)37/h13-14,16-18,20-23,27,34,37,42H,5-12,28-29H2,1-4H3,(H2,30,38)(H,31,35)(H,32,36)(H,40,41)/t14?,16-,17+,18+,20-,21+,22+,23+,27-/m0/s1
• InChIKey: ZOVZFEHXSRKZLA-JSYSBCQHSA-N
• XLogP: -3.52
• TPSA: 290.09 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	634.73
LogP ≤ 5	-3.52
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-amino-3-methylbutanoyl]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-amino-3-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoic acid (CID 18608210) is (2S)-2-[[(4R)-4-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-amino-3-methylbutanoyl]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-amino-3-methylbutanoyl]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-amino-3-methylbutanoyl]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](N)C(C)C)[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-amino-3-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoic acid?

The InChIKey is ZOVZFEHXSRKZLA-JSYSBCQHSA-N. The full InChI is InChI=1S/C27H50N6O11/c1-13(2)20(29)25(39)33(17(24(30)38)8-9-19(36)32-16(26(40)41)7-5-6-10-28)11-14(3)43-23-21(31-15(4)35)27(42)44-18(12-34)22(23)37/h13-14,16-18,20-23,27,34,37,42H,5-12,28-29H2,1-4H3,(H2,30,38)(H,31,35)(H,32,36)(H,40,41)/t14?,16-,17+,18+,20-,21+,22+,23+,27-/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-amino-3-methylbutanoyl]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-amino-3-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoic acid has a molecular weight of 634.73 g/mol, XLogP of -3.52, 19 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-amino-3-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoic acid is sourced from PubChem (CID 18608210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).