(3R)-3-[2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-3-[3-hydroxy-4-oxo-6-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanamide

C36H37N3O7 — CID 125430649

About (3R)-3-[2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-3-[3-hydroxy-4-oxo-6-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanamide

(3R)-3-[2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-3-[3-hydroxy-4-oxo-6-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanamide (PubChem CID 125430649) has the molecular formula C36H37N3O7 and a molecular weight of 623.71 g/mol. Its IUPAC name is (3R)-3-[2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-3-[3-hydroxy-4-oxo-6-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanamide.

Molecular Properties

• Compound Name: (3R)-3-[2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-3-[3-hydroxy-4-oxo-6-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanamide
• PubChem CID: 125430649
• Molecular Formula: C36H37N3O7
• Molecular Weight: 623.71 g/mol
• Exact Mass: 623.26
• IUPAC Name: (3R)-3-[2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-3-[3-hydroxy-4-oxo-6-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanamide
• SMILES: NC(=O)C[C@H](c1ccccc1OCCc1ccc2c(c1)CCO2)c1oc(CN2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c1O
• InChI: InChI=1S/C36H37N3O7/c37-33(41)17-28(27-4-1-2-6-32(27)45-12-10-22-8-9-31-24(14-22)11-13-44-31)36-35(43)30(40)16-26(46-36)21-38-18-23-15-25(20-38)29-5-3-7-34(42)39(29)19-23/h1-9,14,16,23,25,28,43H,10-13,15,17-21H2,(H2,37,41)/t23-,25-,28+/m0/s1
• InChIKey: URPPHEWURHCWMY-YRLRHBCXSA-N
• XLogP: 3.69
• TPSA: 137.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.71
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-3-[3-hydroxy-4-oxo-6-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanamide?

The IUPAC name of (3R)-3-[2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-3-[3-hydroxy-4-oxo-6-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanamide (CID 125430649) is (3R)-3-[2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-3-[3-hydroxy-4-oxo-6-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanamide.

What is the SMILES notation for (3R)-3-[2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-3-[3-hydroxy-4-oxo-6-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanamide?

The canonical SMILES for (3R)-3-[2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-3-[3-hydroxy-4-oxo-6-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanamide is NC(=O)C[C@H](c1ccccc1OCCc1ccc2c(c1)CCO2)c1oc(CN2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c1O.

What is the InChIKey of (3R)-3-[2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-3-[3-hydroxy-4-oxo-6-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanamide?

The InChIKey is URPPHEWURHCWMY-YRLRHBCXSA-N. The full InChI is InChI=1S/C36H37N3O7/c37-33(41)17-28(27-4-1-2-6-32(27)45-12-10-22-8-9-31-24(14-22)11-13-44-31)36-35(43)30(40)16-26(46-36)21-38-18-23-15-25(20-38)29-5-3-7-34(42)39(29)19-23/h1-9,14,16,23,25,28,43H,10-13,15,17-21H2,(H2,37,41)/t23-,25-,28+/m0/s1.

What are the key properties of (3R)-3-[2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-3-[3-hydroxy-4-oxo-6-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanamide?

(3R)-3-[2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-3-[3-hydroxy-4-oxo-6-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanamide has a molecular weight of 623.71 g/mol, XLogP of 3.69, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-3-[3-hydroxy-4-oxo-6-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanamide is sourced from PubChem (CID 125430649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).