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

C33H39N5O4S — CID 68670725

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

3-N-[(2S,3R)-3-hydroxy-4-[methyl-(2-propan-2-yl-4-pyridinyl)amino]-1-phenylbutan-2-yl]-5-methoxy-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide (PubChem CID 68670725) has the molecular formula C33H39N5O4S and a molecular weight of 601.77 g/mol. Its IUPAC name is 3-N-[(2S,3R)-3-hydroxy-4-[methyl-(2-propan-2-yl-4-pyridinyl)amino]-1-phenylbutan-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-4-[methyl-(2-propan-2-yl-4-pyridinyl)amino]-1-phenylbutan-2-yl]-5-methoxy-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
• PubChem CID: 68670725
• Molecular Formula: C33H39N5O4S
• Molecular Weight: 601.77 g/mol
• Exact Mass: 601.27
• IUPAC Name: 3-N-[(2S,3R)-3-hydroxy-4-[methyl-(2-propan-2-yl-4-pyridinyl)amino]-1-phenylbutan-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)CN(C)c2ccnc(C(C)C)c2)c1
• InChI: InChI=1S/C33H39N5O4S/c1-21(2)28-17-26(11-12-34-28)38(4)19-30(39)29(13-23-9-7-6-8-10-23)37-33(41)25-14-24(15-27(16-25)42-5)32(40)35-18-31-36-22(3)20-43-31/h6-12,14-17,20-21,29-30,39H,13,18-19H2,1-5H3,(H,35,40)(H,37,41)/t29-,30+/m0/s1
• InChIKey: HPXLKKZZZBVRRC-XZWHSSHBSA-N
• XLogP: 4.75
• TPSA: 116.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.77
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2S,3R)-3-hydroxy-4-[methyl-(2-propan-2-yl-4-pyridinyl)amino]-1-phenylbutan-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-4-[methyl-(2-propan-2-yl-4-pyridinyl)amino]-1-phenylbutan-2-yl]-5-methoxy-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide (CID 68670725) is 3-N-[(2S,3R)-3-hydroxy-4-[methyl-(2-propan-2-yl-4-pyridinyl)amino]-1-phenylbutan-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-4-[methyl-(2-propan-2-yl-4-pyridinyl)amino]-1-phenylbutan-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-4-[methyl-(2-propan-2-yl-4-pyridinyl)amino]-1-phenylbutan-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)CN(C)c2ccnc(C(C)C)c2)c1.

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

The InChIKey is HPXLKKZZZBVRRC-XZWHSSHBSA-N. The full InChI is InChI=1S/C33H39N5O4S/c1-21(2)28-17-26(11-12-34-28)38(4)19-30(39)29(13-23-9-7-6-8-10-23)37-33(41)25-14-24(15-27(16-25)42-5)32(40)35-18-31-36-22(3)20-43-31/h6-12,14-17,20-21,29-30,39H,13,18-19H2,1-5H3,(H,35,40)(H,37,41)/t29-,30+/m0/s1.

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

3-N-[(2S,3R)-3-hydroxy-4-[methyl-(2-propan-2-yl-4-pyridinyl)amino]-1-phenylbutan-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 4.75, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(2S,3R)-3-hydroxy-4-[methyl-(2-propan-2-yl-4-pyridinyl)amino]-1-phenylbutan-2-yl]-5-methoxy-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 68670725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).