N'-(furan-2-ylmethyl)-N'-[(1S)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide

C27H34N4O6 — CID 40819228

About N'-(furan-2-ylmethyl)-N'-[(1S)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide

N'-(furan-2-ylmethyl)-N'-[(1S)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (PubChem CID 40819228) has the molecular formula C27H34N4O6 and a molecular weight of 510.59 g/mol. Its IUPAC name is N'-(furan-2-ylmethyl)-N'-[(1S)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.

Molecular Properties

• Compound Name: N'-(furan-2-ylmethyl)-N'-[(1S)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
• PubChem CID: 40819228
• Molecular Formula: C27H34N4O6
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.25
• IUPAC Name: N'-(furan-2-ylmethyl)-N'-[(1S)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
• SMILES: CCC(C)(C)NC(=O)[C@H](c1ccc(OC)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1cc(C)on1
• InChI: InChI=1S/C27H34N4O6/c1-6-27(3,4)29-26(34)25(19-9-11-20(35-5)12-10-19)31(17-21-8-7-15-36-21)24(33)14-13-23(32)28-22-16-18(2)37-30-22/h7-12,15-16,25H,6,13-14,17H2,1-5H3,(H,29,34)(H,28,30,32)/t25-/m0/s1
• InChIKey: KVRJTDUJPIDLLV-VWLOTQADSA-N
• XLogP: 4.38
• TPSA: 126.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N'-(furan-2-ylmethyl)-N'-[(1S)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?

The IUPAC name of N'-(furan-2-ylmethyl)-N'-[(1S)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (CID 40819228) is N'-(furan-2-ylmethyl)-N'-[(1S)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.

What is the SMILES notation for N'-(furan-2-ylmethyl)-N'-[(1S)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?

The canonical SMILES for N'-(furan-2-ylmethyl)-N'-[(1S)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is CCC(C)(C)NC(=O)[C@H](c1ccc(OC)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1cc(C)on1.

What is the InChIKey of N'-(furan-2-ylmethyl)-N'-[(1S)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?

The InChIKey is KVRJTDUJPIDLLV-VWLOTQADSA-N. The full InChI is InChI=1S/C27H34N4O6/c1-6-27(3,4)29-26(34)25(19-9-11-20(35-5)12-10-19)31(17-21-8-7-15-36-21)24(33)14-13-23(32)28-22-16-18(2)37-30-22/h7-12,15-16,25H,6,13-14,17H2,1-5H3,(H,29,34)(H,28,30,32)/t25-/m0/s1.

What are the key properties of N'-(furan-2-ylmethyl)-N'-[(1S)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?

N'-(furan-2-ylmethyl)-N'-[(1S)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide has a molecular weight of 510.59 g/mol, XLogP of 4.38, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(furan-2-ylmethyl)-N'-[(1S)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is sourced from PubChem (CID 40819228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).