N-[2-(3-acetyl-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]furan-2-carboxamide

C28H29N3O6 — CID 25315890

About N-[2-(3-acetyl-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]furan-2-carboxamide

N-[2-(3-acetyl-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]furan-2-carboxamide (PubChem CID 25315890) has the molecular formula C28H29N3O6 and a molecular weight of 503.56 g/mol. Its IUPAC name is N-[2-(3-acetyl-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(3-acetyl-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]furan-2-carboxamide
• PubChem CID: 25315890
• Molecular Formula: C28H29N3O6
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.21
• IUPAC Name: N-[2-(3-acetyl-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]furan-2-carboxamide
• SMILES: CC(=O)c1cccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)c1
• InChI: InChI=1S/C28H29N3O6/c1-19(32)21-10-5-11-22(16-21)31(25(33)18-30-27(34)24-13-7-15-37-24)26(20-8-3-2-4-9-20)28(35)29-17-23-12-6-14-36-23/h2-5,7-11,13,15-16,23,26H,6,12,14,17-18H2,1H3,(H,29,35)(H,30,34)/t23-,26+/m0/s1
• InChIKey: PBSHHZKRFKFHNO-JYFHCDHNSA-N
• XLogP: 3.28
• TPSA: 117.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-acetyl-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]furan-2-carboxamide?

The IUPAC name of N-[2-(3-acetyl-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]furan-2-carboxamide (CID 25315890) is N-[2-(3-acetyl-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]furan-2-carboxamide.

What is the SMILES notation for N-[2-(3-acetyl-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]furan-2-carboxamide?

The canonical SMILES for N-[2-(3-acetyl-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]furan-2-carboxamide is CC(=O)c1cccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)c1.

What is the InChIKey of N-[2-(3-acetyl-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]furan-2-carboxamide?

The InChIKey is PBSHHZKRFKFHNO-JYFHCDHNSA-N. The full InChI is InChI=1S/C28H29N3O6/c1-19(32)21-10-5-11-22(16-21)31(25(33)18-30-27(34)24-13-7-15-37-24)26(20-8-3-2-4-9-20)28(35)29-17-23-12-6-14-36-23/h2-5,7-11,13,15-16,23,26H,6,12,14,17-18H2,1H3,(H,29,35)(H,30,34)/t23-,26+/m0/s1.

What are the key properties of N-[2-(3-acetyl-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]furan-2-carboxamide?

N-[2-(3-acetyl-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]furan-2-carboxamide has a molecular weight of 503.56 g/mol, XLogP of 3.28, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-acetyl-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 25315890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).