3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(2-propan-2-yl-4-pyridinyl)methylamino]butan-2-yl]-5-methoxy-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide

C33H39N5O4S — CID 59569897

About 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(2-propan-2-yl-4-pyridinyl)methylamino]butan-2-yl]-5-methoxy-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide

3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(2-propan-2-yl-4-pyridinyl)methylamino]butan-2-yl]-5-methoxy-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide (PubChem CID 59569897) has the molecular formula C33H39N5O4S and a molecular weight of 601.77 g/mol. Its IUPAC name is 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(2-propan-2-yl-4-pyridinyl)methylamino]butan-2-yl]-5-methoxy-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(2-propan-2-yl-4-pyridinyl)methylamino]butan-2-yl]-5-methoxy-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
• PubChem CID: 59569897
• Molecular Formula: C33H39N5O4S
• Molecular Weight: 601.77 g/mol
• Exact Mass: 601.27
• IUPAC Name: 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(2-propan-2-yl-4-pyridinyl)methylamino]butan-2-yl]-5-methoxy-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
• SMILES: COc1cc(C(=O)NCc2nc(C)cs2)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccnc(C(C)C)c2)c1
• InChI: InChI=1S/C33H39N5O4S/c1-21(2)28-13-24(10-11-35-28)17-34-18-30(39)29(12-23-8-6-5-7-9-23)38-33(41)26-14-25(15-27(16-26)42-4)32(40)36-19-31-37-22(3)20-43-31/h5-11,13-16,20-21,29-30,34,39H,12,17-19H2,1-4H3,(H,36,40)(H,38,41)/t29-,30+/m0/s1
• InChIKey: MPWOWVQNWMBTCO-XZWHSSHBSA-N
• XLogP: 4.40
• TPSA: 125.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.77
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(2-propan-2-yl-4-pyridinyl)methylamino]butan-2-yl]-5-methoxy-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?

The IUPAC name of 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(2-propan-2-yl-4-pyridinyl)methylamino]butan-2-yl]-5-methoxy-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide (CID 59569897) is 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(2-propan-2-yl-4-pyridinyl)methylamino]butan-2-yl]-5-methoxy-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(2-propan-2-yl-4-pyridinyl)methylamino]butan-2-yl]-5-methoxy-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(2-propan-2-yl-4-pyridinyl)methylamino]butan-2-yl]-5-methoxy-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide is COc1cc(C(=O)NCc2nc(C)cs2)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccnc(C(C)C)c2)c1.

What is the InChIKey of 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(2-propan-2-yl-4-pyridinyl)methylamino]butan-2-yl]-5-methoxy-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?

The InChIKey is MPWOWVQNWMBTCO-XZWHSSHBSA-N. The full InChI is InChI=1S/C33H39N5O4S/c1-21(2)28-13-24(10-11-35-28)17-34-18-30(39)29(12-23-8-6-5-7-9-23)38-33(41)26-14-25(15-27(16-26)42-4)32(40)36-19-31-37-22(3)20-43-31/h5-11,13-16,20-21,29-30,34,39H,12,17-19H2,1-4H3,(H,36,40)(H,38,41)/t29-,30+/m0/s1.

What are the key properties of 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(2-propan-2-yl-4-pyridinyl)methylamino]butan-2-yl]-5-methoxy-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?

3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(2-propan-2-yl-4-pyridinyl)methylamino]butan-2-yl]-5-methoxy-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide has a molecular weight of 601.77 g/mol, XLogP of 4.40, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(2-propan-2-yl-4-pyridinyl)methylamino]butan-2-yl]-5-methoxy-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 59569897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).