N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide

C39H46N2O12 — CID 6680107

About N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide

N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide (PubChem CID 6680107) has the molecular formula C39H46N2O12 and a molecular weight of 734.80 g/mol. Its IUPAC name is N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide
• PubChem CID: 6680107
• Molecular Formula: C39H46N2O12
• Molecular Weight: 734.80 g/mol
• Exact Mass: 734.31
• IUPAC Name: N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide
• SMILES: O=C(Nc1cccc(C2O[C@H](CN3CCOCCOCCOCCOCCOCC3)C[C@H](c3ccc(CO)cc3)O2)c1)c1ccc2c(c1)C(=O)OC2=O
• InChI: InChI=1S/C39H46N2O12/c42-26-27-4-6-28(7-5-27)35-24-32(25-41-10-12-46-14-16-48-18-20-50-21-19-49-17-15-47-13-11-41)51-39(52-35)30-2-1-3-31(22-30)40-36(43)29-8-9-33-34(23-29)38(45)53-37(33)44/h1-9,22-23,32,35,39,42H,10-21,24-26H2,(H,40,43)/t32-,35+,39?/m0/s1
• InChIKey: HSSPGFMFYIQMBJ-DUCOJKTGSA-N
• XLogP: 3.69
• TPSA: 160.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.80
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide?

The IUPAC name of N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide (CID 6680107) is N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide.

What is the SMILES notation for N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide?

The canonical SMILES for N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide is O=C(Nc1cccc(C2O[C@H](CN3CCOCCOCCOCCOCCOCC3)C[C@H](c3ccc(CO)cc3)O2)c1)c1ccc2c(c1)C(=O)OC2=O.

What is the InChIKey of N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide?

The InChIKey is HSSPGFMFYIQMBJ-DUCOJKTGSA-N. The full InChI is InChI=1S/C39H46N2O12/c42-26-27-4-6-28(7-5-27)35-24-32(25-41-10-12-46-14-16-48-18-20-50-21-19-49-17-15-47-13-11-41)51-39(52-35)30-2-1-3-31(22-30)40-36(43)29-8-9-33-34(23-29)38(45)53-37(33)44/h1-9,22-23,32,35,39,42H,10-21,24-26H2,(H,40,43)/t32-,35+,39?/m0/s1.

What are the key properties of N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide?

N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide has a molecular weight of 734.80 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide is sourced from PubChem (CID 6680107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).