(2S)-N-[12-[(2R,3R,4R,5R,6S)-2-acetyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecyl]-2-[[(2R)-2-aminopropanoyl]amino]pentanediamide

C28H52N4O10 — CID 46905253

About (2S)-N-[12-[(2R,3R,4R,5R,6S)-2-acetyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecyl]-2-[[(2R)-2-aminopropanoyl]amino]pentanediamide

(2S)-N-[12-[(2R,3R,4R,5R,6S)-2-acetyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecyl]-2-[[(2R)-2-aminopropanoyl]amino]pentanediamide (PubChem CID 46905253) has the molecular formula C28H52N4O10 and a molecular weight of 604.74 g/mol. Its IUPAC name is (2S)-N-[12-[(2R,3R,4R,5R,6S)-2-acetyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecyl]-2-[[(2R)-2-aminopropanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[12-[(2R,3R,4R,5R,6S)-2-acetyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecyl]-2-[[(2R)-2-aminopropanoyl]amino]pentanediamide
• PubChem CID: 46905253
• Molecular Formula: C28H52N4O10
• Molecular Weight: 604.74 g/mol
• Exact Mass: 604.37
• IUPAC Name: (2S)-N-[12-[(2R,3R,4R,5R,6S)-2-acetyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecyl]-2-[[(2R)-2-aminopropanoyl]amino]pentanediamide
• SMILES: CC(=O)[C@]1(OCCCCCCCCCCCCNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C)N)O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C28H52N4O10/c1-18(29)26(39)32-20(13-14-22(30)35)27(40)31-15-11-9-7-5-3-4-6-8-10-12-16-41-28(19(2)34)25(38)24(37)23(36)21(17-33)42-28/h18,20-21,23-25,33,36-38H,3-17,29H2,1-2H3,(H2,30,35)(H,31,40)(H,32,39)/t18-,20+,21+,23+,24-,25-,28+/m1/s1
• InChIKey: KKXSPKIAVACMGN-QAXZOBQPSA-N
• XLogP: -1.12
• TPSA: 243.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	604.74
LogP ≤ 5	-1.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[12-[(2R,3R,4R,5R,6S)-2-acetyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecyl]-2-[[(2R)-2-aminopropanoyl]amino]pentanediamide?

The IUPAC name of (2S)-N-[12-[(2R,3R,4R,5R,6S)-2-acetyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecyl]-2-[[(2R)-2-aminopropanoyl]amino]pentanediamide (CID 46905253) is (2S)-N-[12-[(2R,3R,4R,5R,6S)-2-acetyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecyl]-2-[[(2R)-2-aminopropanoyl]amino]pentanediamide.

What is the SMILES notation for (2S)-N-[12-[(2R,3R,4R,5R,6S)-2-acetyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecyl]-2-[[(2R)-2-aminopropanoyl]amino]pentanediamide?

The canonical SMILES for (2S)-N-[12-[(2R,3R,4R,5R,6S)-2-acetyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecyl]-2-[[(2R)-2-aminopropanoyl]amino]pentanediamide is CC(=O)[C@]1(OCCCCCCCCCCCCNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C)N)O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O.

What is the InChIKey of (2S)-N-[12-[(2R,3R,4R,5R,6S)-2-acetyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecyl]-2-[[(2R)-2-aminopropanoyl]amino]pentanediamide?

The InChIKey is KKXSPKIAVACMGN-QAXZOBQPSA-N. The full InChI is InChI=1S/C28H52N4O10/c1-18(29)26(39)32-20(13-14-22(30)35)27(40)31-15-11-9-7-5-3-4-6-8-10-12-16-41-28(19(2)34)25(38)24(37)23(36)21(17-33)42-28/h18,20-21,23-25,33,36-38H,3-17,29H2,1-2H3,(H2,30,35)(H,31,40)(H,32,39)/t18-,20+,21+,23+,24-,25-,28+/m1/s1.

What are the key properties of (2S)-N-[12-[(2R,3R,4R,5R,6S)-2-acetyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecyl]-2-[[(2R)-2-aminopropanoyl]amino]pentanediamide?

(2S)-N-[12-[(2R,3R,4R,5R,6S)-2-acetyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecyl]-2-[[(2R)-2-aminopropanoyl]amino]pentanediamide has a molecular weight of 604.74 g/mol, XLogP of -1.12, 22 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[12-[(2R,3R,4R,5R,6S)-2-acetyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecyl]-2-[[(2R)-2-aminopropanoyl]amino]pentanediamide is sourced from PubChem (CID 46905253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).