2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide

C26H31N3O6 — CID 54647103

About 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide

2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide (PubChem CID 54647103) has the molecular formula C26H31N3O6 and a molecular weight of 481.55 g/mol. Its IUPAC name is 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide
• PubChem CID: 54647103
• Molecular Formula: C26H31N3O6
• Molecular Weight: 481.55 g/mol
• Exact Mass: 481.22
• IUPAC Name: 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide
• SMILES: COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)NCC4CC4)O[C@@H](CO)[C@H]2O3)cc1
• InChI: InChI=1S/C26H31N3O6/c1-33-18-7-4-16(5-8-18)28-26(32)29-17-6-9-22-20(10-17)21-11-19(34-23(14-30)25(21)35-22)12-24(31)27-13-15-2-3-15/h4-10,15,19,21,23,25,30H,2-3,11-14H2,1H3,(H,27,31)(H2,28,29,32)/t19-,21+,23-,25-/m0/s1
• InChIKey: SRZDSTZFHOVQBI-PYTYSOFPSA-N
• XLogP: 3.25
• TPSA: 118.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.55
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide?

The IUPAC name of 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide (CID 54647103) is 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide.

What is the SMILES notation for 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide?

The canonical SMILES for 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide is COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)NCC4CC4)O[C@@H](CO)[C@H]2O3)cc1.

What is the InChIKey of 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide?

The InChIKey is SRZDSTZFHOVQBI-PYTYSOFPSA-N. The full InChI is InChI=1S/C26H31N3O6/c1-33-18-7-4-16(5-8-18)28-26(32)29-17-6-9-22-20(10-17)21-11-19(34-23(14-30)25(21)35-22)12-24(31)27-13-15-2-3-15/h4-10,15,19,21,23,25,30H,2-3,11-14H2,1H3,(H,27,31)(H2,28,29,32)/t19-,21+,23-,25-/m0/s1.

What are the key properties of 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide?

2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide has a molecular weight of 481.55 g/mol, XLogP of 3.25, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide is sourced from PubChem (CID 54647103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).