(3S)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(3-hydroxyphenyl)propanamide

C26H27N3O6 — CID 125428489

About (3S)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(3-hydroxyphenyl)propanamide

(3S)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(3-hydroxyphenyl)propanamide (PubChem CID 125428489) has the molecular formula C26H27N3O6 and a molecular weight of 477.52 g/mol. Its IUPAC name is (3S)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(3-hydroxyphenyl)propanamide.

Molecular Properties

• Compound Name: (3S)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(3-hydroxyphenyl)propanamide
• PubChem CID: 125428489
• Molecular Formula: C26H27N3O6
• Molecular Weight: 477.52 g/mol
• Exact Mass: 477.19
• IUPAC Name: (3S)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(3-hydroxyphenyl)propanamide
• SMILES: NC(=O)C[C@@H](c1cccc(O)c1)c1oc(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c1O
• InChI: InChI=1S/C26H27N3O6/c27-23(32)10-20(16-3-1-4-18(30)8-16)26-25(34)22(31)9-19(35-26)14-28-11-15-7-17(13-28)21-5-2-6-24(33)29(21)12-15/h1-6,8-9,15,17,20,30,34H,7,10-14H2,(H2,27,32)/t15-,17+,20+/m1/s1
• InChIKey: MTTLFXVCVZPJHU-SYNHAJSKSA-N
• XLogP: 1.84
• TPSA: 139.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.52
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(3-hydroxyphenyl)propanamide?

The IUPAC name of (3S)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(3-hydroxyphenyl)propanamide (CID 125428489) is (3S)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(3-hydroxyphenyl)propanamide.

What is the SMILES notation for (3S)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(3-hydroxyphenyl)propanamide?

The canonical SMILES for (3S)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(3-hydroxyphenyl)propanamide is NC(=O)C[C@@H](c1cccc(O)c1)c1oc(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c1O.

What is the InChIKey of (3S)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(3-hydroxyphenyl)propanamide?

The InChIKey is MTTLFXVCVZPJHU-SYNHAJSKSA-N. The full InChI is InChI=1S/C26H27N3O6/c27-23(32)10-20(16-3-1-4-18(30)8-16)26-25(34)22(31)9-19(35-26)14-28-11-15-7-17(13-28)21-5-2-6-24(33)29(21)12-15/h1-6,8-9,15,17,20,30,34H,7,10-14H2,(H2,27,32)/t15-,17+,20+/m1/s1.

What are the key properties of (3S)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(3-hydroxyphenyl)propanamide?

(3S)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(3-hydroxyphenyl)propanamide has a molecular weight of 477.52 g/mol, XLogP of 1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(3-hydroxyphenyl)propanamide is sourced from PubChem (CID 125428489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).