1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-oxazol-2-yl)methyl]benzene-1,3-dicarboxamide

C33H39N5O4 — CID 68669867

About 1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-oxazol-2-yl)methyl]benzene-1,3-dicarboxamide

1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-oxazol-2-yl)methyl]benzene-1,3-dicarboxamide (PubChem CID 68669867) has the molecular formula C33H39N5O4 and a molecular weight of 569.71 g/mol. Its IUPAC name is 1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-oxazol-2-yl)methyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-oxazol-2-yl)methyl]benzene-1,3-dicarboxamide
• PubChem CID: 68669867
• Molecular Formula: C33H39N5O4
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.30
• IUPAC Name: 1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-oxazol-2-yl)methyl]benzene-1,3-dicarboxamide
• SMILES: Cc1coc(CN(C)C(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(C)c3cncc(C(C)C)c3)c2)n1
• InChI: InChI=1S/C33H39N5O4/c1-22(2)27-16-28(18-34-17-27)37(4)19-30(39)29(14-24-10-7-6-8-11-24)36-32(40)25-12-9-13-26(15-25)33(41)38(5)20-31-35-23(3)21-42-31/h6-13,15-18,21-22,29-30,39H,14,19-20H2,1-5H3,(H,36,40)/t29-,30+/m0/s1
• InChIKey: DBWSUFVPDBANSI-XZWHSSHBSA-N
• XLogP: 4.61
• TPSA: 111.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-oxazol-2-yl)methyl]benzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-oxazol-2-yl)methyl]benzene-1,3-dicarboxamide (CID 68669867) is 1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-oxazol-2-yl)methyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-oxazol-2-yl)methyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-oxazol-2-yl)methyl]benzene-1,3-dicarboxamide is Cc1coc(CN(C)C(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(C)c3cncc(C(C)C)c3)c2)n1.

What is the InChIKey of 1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-oxazol-2-yl)methyl]benzene-1,3-dicarboxamide?

The InChIKey is DBWSUFVPDBANSI-XZWHSSHBSA-N. The full InChI is InChI=1S/C33H39N5O4/c1-22(2)27-16-28(18-34-17-27)37(4)19-30(39)29(14-24-10-7-6-8-11-24)36-32(40)25-12-9-13-26(15-25)33(41)38(5)20-31-35-23(3)21-42-31/h6-13,15-18,21-22,29-30,39H,14,19-20H2,1-5H3,(H,36,40)/t29-,30+/m0/s1.

What are the key properties of 1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-oxazol-2-yl)methyl]benzene-1,3-dicarboxamide?

1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-oxazol-2-yl)methyl]benzene-1,3-dicarboxamide has a molecular weight of 569.71 g/mol, XLogP of 4.61, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-oxazol-2-yl)methyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 68669867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).