2-[propan-2-yl-[2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]prop-2-enyl]amino]-N,N-bis[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]acetamide

C32H59N3O18 — CID 167563355

About 2-[propan-2-yl-[2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]prop-2-enyl]amino]-N,N-bis[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]acetamide

2-[propan-2-yl-[2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]prop-2-enyl]amino]-N,N-bis[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]acetamide (PubChem CID 167563355) has the molecular formula C32H59N3O18 and a molecular weight of 773.83 g/mol. Its IUPAC name is 2-[propan-2-yl-[2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]prop-2-enyl]amino]-N,N-bis[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]acetamide.

Molecular Properties

• Compound Name: 2-[propan-2-yl-[2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]prop-2-enyl]amino]-N,N-bis[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]acetamide
• PubChem CID: 167563355
• Molecular Formula: C32H59N3O18
• Molecular Weight: 773.83 g/mol
• Exact Mass: 773.38
• IUPAC Name: 2-[propan-2-yl-[2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]prop-2-enyl]amino]-N,N-bis[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]acetamide
• SMILES: C=C(CN(CC(=O)N(CCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(C)C)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C32H59N3O18/c1-15(2)35(11-16(3)33-5-8-48-30-27(45)24(42)21(39)17(4)51-30)12-20(38)34(6-9-49-31-28(46)25(43)22(40)18(13-36)52-31)7-10-50-32-29(47)26(44)23(41)19(14-37)53-32/h15,17-19,21-33,36-37,39-47H,3,5-14H2,1-2,4H3/t17-,18+,19+,21+,22+,23+,24+,25-,26-,27-,28-,29-,30+,31?,32?/m0/s1
• InChIKey: KLFNKJBJQBBMIH-DWVDNZGHSA-N
• XLogP: -6.89
• TPSA: 313.49 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	773.83
LogP ≤ 5	-6.89
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[propan-2-yl-[2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]prop-2-enyl]amino]-N,N-bis[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]acetamide?

The IUPAC name of 2-[propan-2-yl-[2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]prop-2-enyl]amino]-N,N-bis[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]acetamide (CID 167563355) is 2-[propan-2-yl-[2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]prop-2-enyl]amino]-N,N-bis[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]acetamide.

What is the SMILES notation for 2-[propan-2-yl-[2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]prop-2-enyl]amino]-N,N-bis[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]acetamide?

The canonical SMILES for 2-[propan-2-yl-[2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]prop-2-enyl]amino]-N,N-bis[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]acetamide is C=C(CN(CC(=O)N(CCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(C)C)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of 2-[propan-2-yl-[2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]prop-2-enyl]amino]-N,N-bis[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]acetamide?

The InChIKey is KLFNKJBJQBBMIH-DWVDNZGHSA-N. The full InChI is InChI=1S/C32H59N3O18/c1-15(2)35(11-16(3)33-5-8-48-30-27(45)24(42)21(39)17(4)51-30)12-20(38)34(6-9-49-31-28(46)25(43)22(40)18(13-36)52-31)7-10-50-32-29(47)26(44)23(41)19(14-37)53-32/h15,17-19,21-33,36-37,39-47H,3,5-14H2,1-2,4H3/t17-,18+,19+,21+,22+,23+,24+,25-,26-,27-,28-,29-,30+,31?,32?/m0/s1.

What are the key properties of 2-[propan-2-yl-[2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]prop-2-enyl]amino]-N,N-bis[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]acetamide?

2-[propan-2-yl-[2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]prop-2-enyl]amino]-N,N-bis[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]acetamide has a molecular weight of 773.83 g/mol, XLogP of -6.89, 20 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[propan-2-yl-[2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]prop-2-enyl]amino]-N,N-bis[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]acetamide is sourced from PubChem (CID 167563355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).