N-[2-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-[2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-5-methylhex-2-enamide

C30H46N4O15 — CID 139032453

About N-[2-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-[2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-5-methylhex-2-enamide

N-[2-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-[2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-5-methylhex-2-enamide (PubChem CID 139032453) has the molecular formula C30H46N4O15 and a molecular weight of 702.71 g/mol. Its IUPAC name is N-[2-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-[2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-5-methylhex-2-enamide.

Molecular Properties

• Compound Name: N-[2-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-[2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-5-methylhex-2-enamide
• PubChem CID: 139032453
• Molecular Formula: C30H46N4O15
• Molecular Weight: 702.71 g/mol
• Exact Mass: 702.30
• IUPAC Name: N-[2-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-[2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-5-methylhex-2-enamide
• SMILES: CC(=O)NC1C(OC2OC(CC(O)C3OC(n4ccc(=O)[nH]c4=O)C(O)C3O)C(O)C(O)C2NC(=O)C=CCC(C)C)OC(C)C(O)C1O
• InChI: InChI=1S/C30H46N4O15/c1-11(2)6-5-7-16(37)32-19-23(42)21(40)15(47-29(19)49-28-18(31-13(4)35)22(41)20(39)12(3)46-28)10-14(36)26-24(43)25(44)27(48-26)34-9-8-17(38)33-30(34)45/h5,7-9,11-12,14-15,18-29,36,39-44H,6,10H2,1-4H3,(H,31,35)(H,32,37)(H,33,38,45)
• InChIKey: DBOBJBKGUAJFQX-UHFFFAOYSA-N
• XLogP: -4.57
• TPSA: 291.59 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	702.71
LogP ≤ 5	-4.57
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-[2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-5-methylhex-2-enamide?

The IUPAC name of N-[2-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-[2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-5-methylhex-2-enamide (CID 139032453) is N-[2-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-[2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-5-methylhex-2-enamide.

What is the SMILES notation for N-[2-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-[2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-5-methylhex-2-enamide?

The canonical SMILES for N-[2-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-[2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-5-methylhex-2-enamide is CC(=O)NC1C(OC2OC(CC(O)C3OC(n4ccc(=O)[nH]c4=O)C(O)C3O)C(O)C(O)C2NC(=O)C=CCC(C)C)OC(C)C(O)C1O.

What is the InChIKey of N-[2-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-[2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-5-methylhex-2-enamide?

The InChIKey is DBOBJBKGUAJFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N4O15/c1-11(2)6-5-7-16(37)32-19-23(42)21(40)15(47-29(19)49-28-18(31-13(4)35)22(41)20(39)12(3)46-28)10-14(36)26-24(43)25(44)27(48-26)34-9-8-17(38)33-30(34)45/h5,7-9,11-12,14-15,18-29,36,39-44H,6,10H2,1-4H3,(H,31,35)(H,32,37)(H,33,38,45).

What are the key properties of N-[2-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-[2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-5-methylhex-2-enamide?

N-[2-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-[2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-5-methylhex-2-enamide has a molecular weight of 702.71 g/mol, XLogP of -4.57, 11 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-[2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-5-methylhex-2-enamide is sourced from PubChem (CID 139032453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).