N-[(2S)-1-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

C25H31F2N5O5 — CID 139209090

About N-[(2S)-1-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[(2S)-1-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 139209090) has the molecular formula C25H31F2N5O5 and a molecular weight of 519.55 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
• PubChem CID: 139209090
• Molecular Formula: C25H31F2N5O5
• Molecular Weight: 519.55 g/mol
• Exact Mass: 519.23
• IUPAC Name: N-[(2S)-1-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
• SMILES: Cc1cc(C(=O)N[C@@H](CC(=O)N2CCCC[C@@H]2C)C(=O)N[C@@H](C)C(=O)NCc2ccc(F)cc2F)no1
• InChI: InChI=1S/C25H31F2N5O5/c1-14-6-4-5-9-32(14)22(33)12-20(30-25(36)21-10-15(2)37-31-21)24(35)29-16(3)23(34)28-13-17-7-8-18(26)11-19(17)27/h7-8,10-11,14,16,20H,4-6,9,12-13H2,1-3H3,(H,28,34)(H,29,35)(H,30,36)/t14-,16-,20-/m0/s1
• InChIKey: XOTJQAONWIKZEB-UVFQYZLESA-N
• XLogP: 1.97
• TPSA: 133.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.55
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 139209090) is N-[(2S)-1-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)N[C@@H](CC(=O)N2CCCC[C@@H]2C)C(=O)N[C@@H](C)C(=O)NCc2ccc(F)cc2F)no1.

What is the InChIKey of N-[(2S)-1-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The InChIKey is XOTJQAONWIKZEB-UVFQYZLESA-N. The full InChI is InChI=1S/C25H31F2N5O5/c1-14-6-4-5-9-32(14)22(33)12-20(30-25(36)21-10-15(2)37-31-21)24(35)29-16(3)23(34)28-13-17-7-8-18(26)11-19(17)27/h7-8,10-11,14,16,20H,4-6,9,12-13H2,1-3H3,(H,28,34)(H,29,35)(H,30,36)/t14-,16-,20-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?

N-[(2S)-1-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 519.55 g/mol, XLogP of 1.97, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 139209090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).