(2S)-2-amino-N-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[1-(octadecylamino)-1-oxotetradecan-2-yl]oxan-2-yl]pentanediamide

C43H84N4O7 — CID 150525379

About (2S)-2-amino-N-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[1-(octadecylamino)-1-oxotetradecan-2-yl]oxan-2-yl]pentanediamide

(2S)-2-amino-N-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[1-(octadecylamino)-1-oxotetradecan-2-yl]oxan-2-yl]pentanediamide (PubChem CID 150525379) has the molecular formula C43H84N4O7 and a molecular weight of 769.17 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[1-(octadecylamino)-1-oxotetradecan-2-yl]oxan-2-yl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[1-(octadecylamino)-1-oxotetradecan-2-yl]oxan-2-yl]pentanediamide
• PubChem CID: 150525379
• Molecular Formula: C43H84N4O7
• Molecular Weight: 769.17 g/mol
• Exact Mass: 768.63
• IUPAC Name: (2S)-2-amino-N-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[1-(octadecylamino)-1-oxotetradecan-2-yl]oxan-2-yl]pentanediamide
• SMILES: CCCCCCCCCCCCCCCCCCNC(=O)C(CCCCCCCCCCCC)[C@]1(NC(=O)[C@@H](N)CCC(N)=O)C[C@@H](O)[C@H](O)[C@@H](CO)O1
• InChI: InChI=1S/C43H84N4O7/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-32-46-41(52)35(29-27-25-23-21-14-12-10-8-6-4-2)43(33-37(49)40(51)38(34-48)54-43)47-42(53)36(44)30-31-39(45)50/h35-38,40,48-49,51H,3-34,44H2,1-2H3,(H2,45,50)(H,46,52)(H,47,53)/t35?,36-,37+,38+,40-,43-/m0/s1
• InChIKey: ICRWVUSMYUQREJ-WBDPHMIKSA-N
• XLogP: 7.20
• TPSA: 197.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 36
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	769.17
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[1-(octadecylamino)-1-oxotetradecan-2-yl]oxan-2-yl]pentanediamide?

The IUPAC name of (2S)-2-amino-N-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[1-(octadecylamino)-1-oxotetradecan-2-yl]oxan-2-yl]pentanediamide (CID 150525379) is (2S)-2-amino-N-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[1-(octadecylamino)-1-oxotetradecan-2-yl]oxan-2-yl]pentanediamide.

What is the SMILES notation for (2S)-2-amino-N-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[1-(octadecylamino)-1-oxotetradecan-2-yl]oxan-2-yl]pentanediamide?

The canonical SMILES for (2S)-2-amino-N-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[1-(octadecylamino)-1-oxotetradecan-2-yl]oxan-2-yl]pentanediamide is CCCCCCCCCCCCCCCCCCNC(=O)C(CCCCCCCCCCCC)[C@]1(NC(=O)[C@@H](N)CCC(N)=O)C[C@@H](O)[C@H](O)[C@@H](CO)O1.

What is the InChIKey of (2S)-2-amino-N-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[1-(octadecylamino)-1-oxotetradecan-2-yl]oxan-2-yl]pentanediamide?

The InChIKey is ICRWVUSMYUQREJ-WBDPHMIKSA-N. The full InChI is InChI=1S/C43H84N4O7/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-32-46-41(52)35(29-27-25-23-21-14-12-10-8-6-4-2)43(33-37(49)40(51)38(34-48)54-43)47-42(53)36(44)30-31-39(45)50/h35-38,40,48-49,51H,3-34,44H2,1-2H3,(H2,45,50)(H,46,52)(H,47,53)/t35?,36-,37+,38+,40-,43-/m0/s1.

What are the key properties of (2S)-2-amino-N-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[1-(octadecylamino)-1-oxotetradecan-2-yl]oxan-2-yl]pentanediamide?

(2S)-2-amino-N-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[1-(octadecylamino)-1-oxotetradecan-2-yl]oxan-2-yl]pentanediamide has a molecular weight of 769.17 g/mol, XLogP of 7.20, 36 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[1-(octadecylamino)-1-oxotetradecan-2-yl]oxan-2-yl]pentanediamide is sourced from PubChem (CID 150525379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).