2-[[5-(dodecanoylamino)-3,4-dihydroxy-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]oxan-2-yl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate

C32H53N3O12 — CID 77170321

About 2-[[5-(dodecanoylamino)-3,4-dihydroxy-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]oxan-2-yl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate

2-[[5-(dodecanoylamino)-3,4-dihydroxy-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]oxan-2-yl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 77170321) has the molecular formula C32H53N3O12 and a molecular weight of 671.79 g/mol. Its IUPAC name is 2-[[5-(dodecanoylamino)-3,4-dihydroxy-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]oxan-2-yl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[[5-(dodecanoylamino)-3,4-dihydroxy-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]oxan-2-yl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate
• PubChem CID: 77170321
• Molecular Formula: C32H53N3O12
• Molecular Weight: 671.79 g/mol
• Exact Mass: 671.36
• IUPAC Name: 2-[[5-(dodecanoylamino)-3,4-dihydroxy-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]oxan-2-yl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCNC(=O)OCC1OC(OC(=O)NCCOC(=O)C(=C)C)C(NC(=O)CCCCCCCCCCC)C(O)C1O
• InChI: InChI=1S/C32H53N3O12/c1-6-7-8-9-10-11-12-13-14-15-24(36)35-25-27(38)26(37)23(20-45-31(41)33-16-18-43-28(39)21(2)3)46-30(25)47-32(42)34-17-19-44-29(40)22(4)5/h23,25-27,30,37-38H,2,4,6-20H2,1,3,5H3,(H,33,41)(H,34,42)(H,35,36)
• InChIKey: BIWCNVDUNURYOQ-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 208.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.79
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(dodecanoylamino)-3,4-dihydroxy-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]oxan-2-yl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[[5-(dodecanoylamino)-3,4-dihydroxy-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]oxan-2-yl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate (CID 77170321) is 2-[[5-(dodecanoylamino)-3,4-dihydroxy-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]oxan-2-yl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[[5-(dodecanoylamino)-3,4-dihydroxy-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]oxan-2-yl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[[5-(dodecanoylamino)-3,4-dihydroxy-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]oxan-2-yl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)OCC1OC(OC(=O)NCCOC(=O)C(=C)C)C(NC(=O)CCCCCCCCCCC)C(O)C1O.

What is the InChIKey of 2-[[5-(dodecanoylamino)-3,4-dihydroxy-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]oxan-2-yl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate?

The InChIKey is BIWCNVDUNURYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H53N3O12/c1-6-7-8-9-10-11-12-13-14-15-24(36)35-25-27(38)26(37)23(20-45-31(41)33-16-18-43-28(39)21(2)3)46-30(25)47-32(42)34-17-19-44-29(40)22(4)5/h23,25-27,30,37-38H,2,4,6-20H2,1,3,5H3,(H,33,41)(H,34,42)(H,35,36).

What are the key properties of 2-[[5-(dodecanoylamino)-3,4-dihydroxy-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]oxan-2-yl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate?

2-[[5-(dodecanoylamino)-3,4-dihydroxy-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]oxan-2-yl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 671.79 g/mol, XLogP of 2.53, 22 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(dodecanoylamino)-3,4-dihydroxy-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]oxan-2-yl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 77170321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).