(2S)-2-amino-N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-N-[(1,2-dimethyl-2H-pyridin-6-yl)methylcarbamoyl]-3-methylbutanamide

C32H41N5O3 — CID 57111305

About (2S)-2-amino-N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-N-[(1,2-dimethyl-2H-pyridin-6-yl)methylcarbamoyl]-3-methylbutanamide

(2S)-2-amino-N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-N-[(1,2-dimethyl-2H-pyridin-6-yl)methylcarbamoyl]-3-methylbutanamide (PubChem CID 57111305) has the molecular formula C32H41N5O3 and a molecular weight of 543.71 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-N-[(1,2-dimethyl-2H-pyridin-6-yl)methylcarbamoyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-N-[(1,2-dimethyl-2H-pyridin-6-yl)methylcarbamoyl]-3-methylbutanamide
• PubChem CID: 57111305
• Molecular Formula: C32H41N5O3
• Molecular Weight: 543.71 g/mol
• Exact Mass: 543.32
• IUPAC Name: (2S)-2-amino-N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-N-[(1,2-dimethyl-2H-pyridin-6-yl)methylcarbamoyl]-3-methylbutanamide
• SMILES: CC(C)[C@H](N)C(=O)N(C(=O)NCC1=CC=CC(C)N1C)C(Cc1ccccc1)C1C=C(Cc2ccccc2)NO1
• InChI: InChI=1S/C32H41N5O3/c1-22(2)30(33)31(38)37(32(39)34-21-27-17-11-12-23(3)36(27)4)28(19-25-15-9-6-10-16-25)29-20-26(35-40-29)18-24-13-7-5-8-14-24/h5-17,20,22-23,28-30,35H,18-19,21,33H2,1-4H3,(H,34,39)/t23?,28?,29?,30-/m0/s1
• InChIKey: AIFROHDVYPGXQD-YODYTKNWSA-N
• XLogP: 3.92
• TPSA: 99.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.71
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-N-[(1,2-dimethyl-2H-pyridin-6-yl)methylcarbamoyl]-3-methylbutanamide?

The IUPAC name of (2S)-2-amino-N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-N-[(1,2-dimethyl-2H-pyridin-6-yl)methylcarbamoyl]-3-methylbutanamide (CID 57111305) is (2S)-2-amino-N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-N-[(1,2-dimethyl-2H-pyridin-6-yl)methylcarbamoyl]-3-methylbutanamide.

What is the SMILES notation for (2S)-2-amino-N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-N-[(1,2-dimethyl-2H-pyridin-6-yl)methylcarbamoyl]-3-methylbutanamide?

The canonical SMILES for (2S)-2-amino-N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-N-[(1,2-dimethyl-2H-pyridin-6-yl)methylcarbamoyl]-3-methylbutanamide is CC(C)[C@H](N)C(=O)N(C(=O)NCC1=CC=CC(C)N1C)C(Cc1ccccc1)C1C=C(Cc2ccccc2)NO1.

What is the InChIKey of (2S)-2-amino-N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-N-[(1,2-dimethyl-2H-pyridin-6-yl)methylcarbamoyl]-3-methylbutanamide?

The InChIKey is AIFROHDVYPGXQD-YODYTKNWSA-N. The full InChI is InChI=1S/C32H41N5O3/c1-22(2)30(33)31(38)37(32(39)34-21-27-17-11-12-23(3)36(27)4)28(19-25-15-9-6-10-16-25)29-20-26(35-40-29)18-24-13-7-5-8-14-24/h5-17,20,22-23,28-30,35H,18-19,21,33H2,1-4H3,(H,34,39)/t23?,28?,29?,30-/m0/s1.

What are the key properties of (2S)-2-amino-N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-N-[(1,2-dimethyl-2H-pyridin-6-yl)methylcarbamoyl]-3-methylbutanamide?

(2S)-2-amino-N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-N-[(1,2-dimethyl-2H-pyridin-6-yl)methylcarbamoyl]-3-methylbutanamide has a molecular weight of 543.71 g/mol, XLogP of 3.92, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-N-[(1,2-dimethyl-2H-pyridin-6-yl)methylcarbamoyl]-3-methylbutanamide is sourced from PubChem (CID 57111305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).