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

C31H35N5O3S — CID 68960738

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

1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-methyl-3-pyridinyl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide (PubChem CID 68960738) has the molecular formula C31H35N5O3S and a molecular weight of 557.72 g/mol. Its IUPAC name is 1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-methyl-3-pyridinyl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-methyl-3-pyridinyl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
• PubChem CID: 68960738
• Molecular Formula: C31H35N5O3S
• Molecular Weight: 557.72 g/mol
• Exact Mass: 557.25
• IUPAC Name: 1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-methyl-3-pyridinyl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
• SMILES: Cc1cncc(N(C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C(=O)N(C)Cc3nc(C)cs3)c2)c1
• InChI: InChI=1S/C31H35N5O3S/c1-21-13-26(17-32-16-21)35(3)18-28(37)27(14-23-9-6-5-7-10-23)34-30(38)24-11-8-12-25(15-24)31(39)36(4)19-29-33-22(2)20-40-29/h5-13,15-17,20,27-28,37H,14,18-19H2,1-4H3,(H,34,38)/t27-,28+/m0/s1
• InChIKey: PQRIATBYNBUKJZ-WUFINQPMSA-N
• XLogP: 4.27
• TPSA: 98.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.72
LogP ≤ 5	4.27
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-methyl-3-pyridinyl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-methyl-3-pyridinyl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide (CID 68960738) is 1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-methyl-3-pyridinyl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide.

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

The canonical SMILES for 1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-methyl-3-pyridinyl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide is Cc1cncc(N(C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C(=O)N(C)Cc3nc(C)cs3)c2)c1.

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

The InChIKey is PQRIATBYNBUKJZ-WUFINQPMSA-N. The full InChI is InChI=1S/C31H35N5O3S/c1-21-13-26(17-32-16-21)35(3)18-28(37)27(14-23-9-6-5-7-10-23)34-30(38)24-11-8-12-25(15-24)31(39)36(4)19-29-33-22(2)20-40-29/h5-13,15-17,20,27-28,37H,14,18-19H2,1-4H3,(H,34,38)/t27-,28+/m0/s1.

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

1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-methyl-3-pyridinyl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide has a molecular weight of 557.72 g/mol, XLogP of 4.27, 11 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-methyl-3-pyridinyl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 68960738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).