(2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-N'-propylbutanediamide

C30H37N5O5 — CID 90665975

About (2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-N'-propylbutanediamide

(2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-N'-propylbutanediamide (PubChem CID 90665975) has the molecular formula C30H37N5O5 and a molecular weight of 547.66 g/mol. Its IUPAC name is (2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-N'-propylbutanediamide.

Molecular Properties

• Compound Name: (2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-N'-propylbutanediamide
• PubChem CID: 90665975
• Molecular Formula: C30H37N5O5
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.28
• IUPAC Name: (2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-N'-propylbutanediamide
• SMILES: CCCNC(=O)C[C@H](NC(=O)c1cc(C)on1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccc(C)cc1
• InChI: InChI=1S/C30H37N5O5/c1-4-16-31-27(36)18-25(34-30(39)26-17-21(3)40-35-26)29(38)33-24(15-14-22-8-6-5-7-9-22)28(37)32-19-23-12-10-20(2)11-13-23/h5-13,17,24-25H,4,14-16,18-19H2,1-3H3,(H,31,36)(H,32,37)(H,33,38)(H,34,39)/t24-,25-/m0/s1
• InChIKey: BUXVJGJOAHUMIP-DQEYMECFSA-N
• XLogP: 2.74
• TPSA: 142.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-N'-propylbutanediamide?

The IUPAC name of (2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-N'-propylbutanediamide (CID 90665975) is (2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-N'-propylbutanediamide.

What is the SMILES notation for (2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-N'-propylbutanediamide?

The canonical SMILES for (2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-N'-propylbutanediamide is CCCNC(=O)C[C@H](NC(=O)c1cc(C)on1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccc(C)cc1.

What is the InChIKey of (2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-N'-propylbutanediamide?

The InChIKey is BUXVJGJOAHUMIP-DQEYMECFSA-N. The full InChI is InChI=1S/C30H37N5O5/c1-4-16-31-27(36)18-25(34-30(39)26-17-21(3)40-35-26)29(38)33-24(15-14-22-8-6-5-7-9-22)28(37)32-19-23-12-10-20(2)11-13-23/h5-13,17,24-25H,4,14-16,18-19H2,1-3H3,(H,31,36)(H,32,37)(H,33,38)(H,34,39)/t24-,25-/m0/s1.

What are the key properties of (2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-N'-propylbutanediamide?

(2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-N'-propylbutanediamide has a molecular weight of 547.66 g/mol, XLogP of 2.74, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-N'-propylbutanediamide is sourced from PubChem (CID 90665975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).