acetic acid;(2S,6R)-4-(3-methyl-1,2-oxazole-5-carbonyl)-11-(oxane-4-carbonyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

C29H38N4O8 — CID 163341863

About acetic acid;(2S,6R)-4-(3-methyl-1,2-oxazole-5-carbonyl)-11-(oxane-4-carbonyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

acetic acid;(2S,6R)-4-(3-methyl-1,2-oxazole-5-carbonyl)-11-(oxane-4-carbonyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (PubChem CID 163341863) has the molecular formula C29H38N4O8 and a molecular weight of 570.64 g/mol. Its IUPAC name is acetic acid;(2S,6R)-4-(3-methyl-1,2-oxazole-5-carbonyl)-11-(oxane-4-carbonyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one.

Molecular Properties

• Compound Name: acetic acid;(2S,6R)-4-(3-methyl-1,2-oxazole-5-carbonyl)-11-(oxane-4-carbonyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
• PubChem CID: 163341863
• Molecular Formula: C29H38N4O8
• Molecular Weight: 570.64 g/mol
• Exact Mass: 570.27
• IUPAC Name: acetic acid;(2S,6R)-4-(3-methyl-1,2-oxazole-5-carbonyl)-11-(oxane-4-carbonyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
• SMILES: CC(=O)O.Cc1cc(C(=O)N2C[C@@H]3C(=O)NCCN(C(=O)C4CCOCC4)CCCOc4cccc(c4)[C@H]3C2)on1
• InChI: InChI=1S/C27H34N4O6.C2H4O2/c1-18-14-24(37-29-18)27(34)31-16-22-20-4-2-5-21(15-20)36-11-3-9-30(10-8-28-25(32)23(22)17-31)26(33)19-6-12-35-13-7-19;1-2(3)4/h2,4-5,14-15,19,22-23H,3,6-13,16-17H2,1H3,(H,28,32);1H3,(H,3,4)/t22-,23+;/m1./s1
• InChIKey: GYKFKUSJDLHUAU-RFPXDPOKSA-N
• XLogP: 2.08
• TPSA: 151.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.64
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2S,6R)-4-(3-methyl-1,2-oxazole-5-carbonyl)-11-(oxane-4-carbonyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?

The IUPAC name of acetic acid;(2S,6R)-4-(3-methyl-1,2-oxazole-5-carbonyl)-11-(oxane-4-carbonyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (CID 163341863) is acetic acid;(2S,6R)-4-(3-methyl-1,2-oxazole-5-carbonyl)-11-(oxane-4-carbonyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one.

What is the SMILES notation for acetic acid;(2S,6R)-4-(3-methyl-1,2-oxazole-5-carbonyl)-11-(oxane-4-carbonyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?

The canonical SMILES for acetic acid;(2S,6R)-4-(3-methyl-1,2-oxazole-5-carbonyl)-11-(oxane-4-carbonyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one is CC(=O)O.Cc1cc(C(=O)N2C[C@@H]3C(=O)NCCN(C(=O)C4CCOCC4)CCCOc4cccc(c4)[C@H]3C2)on1.

What is the InChIKey of acetic acid;(2S,6R)-4-(3-methyl-1,2-oxazole-5-carbonyl)-11-(oxane-4-carbonyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?

The InChIKey is GYKFKUSJDLHUAU-RFPXDPOKSA-N. The full InChI is InChI=1S/C27H34N4O6.C2H4O2/c1-18-14-24(37-29-18)27(34)31-16-22-20-4-2-5-21(15-20)36-11-3-9-30(10-8-28-25(32)23(22)17-31)26(33)19-6-12-35-13-7-19;1-2(3)4/h2,4-5,14-15,19,22-23H,3,6-13,16-17H2,1H3,(H,28,32);1H3,(H,3,4)/t22-,23+;/m1./s1.

What are the key properties of acetic acid;(2S,6R)-4-(3-methyl-1,2-oxazole-5-carbonyl)-11-(oxane-4-carbonyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?

acetic acid;(2S,6R)-4-(3-methyl-1,2-oxazole-5-carbonyl)-11-(oxane-4-carbonyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one has a molecular weight of 570.64 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(2S,6R)-4-(3-methyl-1,2-oxazole-5-carbonyl)-11-(oxane-4-carbonyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one is sourced from PubChem (CID 163341863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).