N-[2-[1,3-benzodioxol-5-ylmethyl-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]furan-2-carboxamide

C28H29N3O7 — CID 25315585

About N-[2-[1,3-benzodioxol-5-ylmethyl-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]furan-2-carboxamide

N-[2-[1,3-benzodioxol-5-ylmethyl-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]furan-2-carboxamide (PubChem CID 25315585) has the molecular formula C28H29N3O7 and a molecular weight of 519.55 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[1,3-benzodioxol-5-ylmethyl-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]furan-2-carboxamide
• PubChem CID: 25315585
• Molecular Formula: C28H29N3O7
• Molecular Weight: 519.55 g/mol
• Exact Mass: 519.20
• IUPAC Name: N-[2-[1,3-benzodioxol-5-ylmethyl-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]furan-2-carboxamide
• SMILES: O=C(NCC(=O)N(Cc1ccc2c(c1)OCO2)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)c1ccco1
• InChI: InChI=1S/C28H29N3O7/c32-25(16-30-27(33)23-9-5-13-36-23)31(17-19-10-11-22-24(14-19)38-18-37-22)26(20-6-2-1-3-7-20)28(34)29-15-21-8-4-12-35-21/h1-3,5-7,9-11,13-14,21,26H,4,8,12,15-18H2,(H,29,34)(H,30,33)/t21-,26+/m0/s1
• InChIKey: CDBQEQQWTPAVCL-HFZDXXHNSA-N
• XLogP: 2.80
• TPSA: 119.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.55
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]furan-2-carboxamide?

The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]furan-2-carboxamide (CID 25315585) is N-[2-[1,3-benzodioxol-5-ylmethyl-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]furan-2-carboxamide.

What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]furan-2-carboxamide?

The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]furan-2-carboxamide is O=C(NCC(=O)N(Cc1ccc2c(c1)OCO2)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)c1ccco1.

What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]furan-2-carboxamide?

The InChIKey is CDBQEQQWTPAVCL-HFZDXXHNSA-N. The full InChI is InChI=1S/C28H29N3O7/c32-25(16-30-27(33)23-9-5-13-36-23)31(17-19-10-11-22-24(14-19)38-18-37-22)26(20-6-2-1-3-7-20)28(34)29-15-21-8-4-12-35-21/h1-3,5-7,9-11,13-14,21,26H,4,8,12,15-18H2,(H,29,34)(H,30,33)/t21-,26+/m0/s1.

What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]furan-2-carboxamide?

N-[2-[1,3-benzodioxol-5-ylmethyl-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]furan-2-carboxamide has a molecular weight of 519.55 g/mol, XLogP of 2.80, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1,3-benzodioxol-5-ylmethyl-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 25315585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).