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

C27H23N3O7 — CID 25316413

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

N-[2-[1,3-benzodioxol-5-yl-[(1R)-2-(furan-2-ylmethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]furan-2-carboxamide (PubChem CID 25316413) has the molecular formula C27H23N3O7 and a molecular weight of 501.50 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-yl-[(1R)-2-(furan-2-ylmethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[1,3-benzodioxol-5-yl-[(1R)-2-(furan-2-ylmethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]furan-2-carboxamide
• PubChem CID: 25316413
• Molecular Formula: C27H23N3O7
• Molecular Weight: 501.50 g/mol
• Exact Mass: 501.15
• IUPAC Name: N-[2-[1,3-benzodioxol-5-yl-[(1R)-2-(furan-2-ylmethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]furan-2-carboxamide
• SMILES: O=C(NCC(=O)N(c1ccc2c(c1)OCO2)[C@@H](C(=O)NCc1ccco1)c1ccccc1)c1ccco1
• InChI: InChI=1S/C27H23N3O7/c31-24(16-29-26(32)22-9-5-13-35-22)30(19-10-11-21-23(14-19)37-17-36-21)25(18-6-2-1-3-7-18)27(33)28-15-20-8-4-12-34-20/h1-14,25H,15-17H2,(H,28,33)(H,29,32)/t25-/m1/s1
• InChIKey: OVRTYXABNKCGQT-RUZDIDTESA-N
• XLogP: 3.42
• TPSA: 123.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.50
LogP ≤ 5	3.42
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-yl-[(1R)-2-(furan-2-ylmethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]furan-2-carboxamide?

The IUPAC name of N-[2-[1,3-benzodioxol-5-yl-[(1R)-2-(furan-2-ylmethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]furan-2-carboxamide (CID 25316413) is N-[2-[1,3-benzodioxol-5-yl-[(1R)-2-(furan-2-ylmethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]furan-2-carboxamide.

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

The canonical SMILES for N-[2-[1,3-benzodioxol-5-yl-[(1R)-2-(furan-2-ylmethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]furan-2-carboxamide is O=C(NCC(=O)N(c1ccc2c(c1)OCO2)[C@@H](C(=O)NCc1ccco1)c1ccccc1)c1ccco1.

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

The InChIKey is OVRTYXABNKCGQT-RUZDIDTESA-N. The full InChI is InChI=1S/C27H23N3O7/c31-24(16-29-26(32)22-9-5-13-35-22)30(19-10-11-21-23(14-19)37-17-36-21)25(18-6-2-1-3-7-18)27(33)28-15-20-8-4-12-34-20/h1-14,25H,15-17H2,(H,28,33)(H,29,32)/t25-/m1/s1.

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

N-[2-[1,3-benzodioxol-5-yl-[(1R)-2-(furan-2-ylmethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]furan-2-carboxamide has a molecular weight of 501.50 g/mol, XLogP of 3.42, 9 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-yl-[(1R)-2-(furan-2-ylmethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 25316413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).