(2S)-2-[5-[(3S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propan-2-yloxy]ethylamino]-6-oxohexyl]heptanamide

C38H66N6O13 — CID 90394590

About (2S)-2-[5-[(3S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propan-2-yloxy]ethylamino]-6-oxohexyl]heptanamide

(2S)-2-[5-[(3S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propan-2-yloxy]ethylamino]-6-oxohexyl]heptanamide (PubChem CID 90394590) has the molecular formula C38H66N6O13 and a molecular weight of 814.97 g/mol. Its IUPAC name is (2S)-2-[5-[(3S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propan-2-yloxy]ethylamino]-6-oxohexyl]heptanamide.

Molecular Properties

• Compound Name: (2S)-2-[5-[(3S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propan-2-yloxy]ethylamino]-6-oxohexyl]heptanamide
• PubChem CID: 90394590
• Molecular Formula: C38H66N6O13
• Molecular Weight: 814.97 g/mol
• Exact Mass: 814.47
• IUPAC Name: (2S)-2-[5-[(3S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propan-2-yloxy]ethylamino]-6-oxohexyl]heptanamide
• SMILES: CCCCC[C@H](NC(=O)CCCCOC1OC(CO)[C@H](O)[C@H](O)[C@@H]1N)C(=O)NCCCCCC(=O)NCCOC(C)(C)OCCNC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C38H66N6O13/c1-4-5-7-12-26(43-30(48)14-9-11-22-54-37-33(39)35(52)34(51)27(25-45)57-37)36(53)42-18-10-6-8-13-28(46)40-19-23-55-38(2,3)56-24-20-41-29(47)17-21-44-31(49)15-16-32(44)50/h15-16,26-27,33-35,37,45,51-52H,4-14,17-25,39H2,1-3H3,(H,40,46)(H,41,47)(H,42,53)(H,43,48)/t26-,27?,33-,34-,35+,37?/m0/s1
• InChIKey: NVQTWGXSIGMJEZ-JQRNJCOBSA-N
• XLogP: -1.00
• TPSA: 277.41 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.97
LogP ≤ 5	-1.00
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[(3S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propan-2-yloxy]ethylamino]-6-oxohexyl]heptanamide?

The IUPAC name of (2S)-2-[5-[(3S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propan-2-yloxy]ethylamino]-6-oxohexyl]heptanamide (CID 90394590) is (2S)-2-[5-[(3S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propan-2-yloxy]ethylamino]-6-oxohexyl]heptanamide.

What is the SMILES notation for (2S)-2-[5-[(3S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propan-2-yloxy]ethylamino]-6-oxohexyl]heptanamide?

The canonical SMILES for (2S)-2-[5-[(3S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propan-2-yloxy]ethylamino]-6-oxohexyl]heptanamide is CCCCC[C@H](NC(=O)CCCCOC1OC(CO)[C@H](O)[C@H](O)[C@@H]1N)C(=O)NCCCCCC(=O)NCCOC(C)(C)OCCNC(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of (2S)-2-[5-[(3S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propan-2-yloxy]ethylamino]-6-oxohexyl]heptanamide?

The InChIKey is NVQTWGXSIGMJEZ-JQRNJCOBSA-N. The full InChI is InChI=1S/C38H66N6O13/c1-4-5-7-12-26(43-30(48)14-9-11-22-54-37-33(39)35(52)34(51)27(25-45)57-37)36(53)42-18-10-6-8-13-28(46)40-19-23-55-38(2,3)56-24-20-41-29(47)17-21-44-31(49)15-16-32(44)50/h15-16,26-27,33-35,37,45,51-52H,4-14,17-25,39H2,1-3H3,(H,40,46)(H,41,47)(H,42,53)(H,43,48)/t26-,27?,33-,34-,35+,37?/m0/s1.

What are the key properties of (2S)-2-[5-[(3S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propan-2-yloxy]ethylamino]-6-oxohexyl]heptanamide?

(2S)-2-[5-[(3S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propan-2-yloxy]ethylamino]-6-oxohexyl]heptanamide has a molecular weight of 814.97 g/mol, XLogP of -1.00, 30 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[5-[(3S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propan-2-yloxy]ethylamino]-6-oxohexyl]heptanamide is sourced from PubChem (CID 90394590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).