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

C40H42N6O3S — CID 68727417

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

5-(2-cyanophenyl)-1-N-[(2S,3R)-3-hydroxy-4-[2-[methyl-(5-propan-2-yl-3-pyridinyl)amino]phenyl]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide (PubChem CID 68727417) has the molecular formula C40H42N6O3S and a molecular weight of 686.88 g/mol. Its IUPAC name is 5-(2-cyanophenyl)-1-N-[(2S,3R)-3-hydroxy-4-[2-[methyl-(5-propan-2-yl-3-pyridinyl)amino]phenyl]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-(2-cyanophenyl)-1-N-[(2S,3R)-3-hydroxy-4-[2-[methyl-(5-propan-2-yl-3-pyridinyl)amino]phenyl]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
• PubChem CID: 68727417
• Molecular Formula: C40H42N6O3S
• Molecular Weight: 686.88 g/mol
• Exact Mass: 686.30
• IUPAC Name: 5-(2-cyanophenyl)-1-N-[(2S,3R)-3-hydroxy-4-[2-[methyl-(5-propan-2-yl-3-pyridinyl)amino]phenyl]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
• SMILES: Cc1csc(CN(C)C(=O)c2cc(C(=O)N[C@@H](C)[C@H](O)Cc3ccccc3N(C)c3cncc(C(C)C)c3)cc(-c3ccccc3C#N)c2)n1
• InChI: InChI=1S/C40H42N6O3S/c1-25(2)33-18-34(22-42-21-33)46(6)36-14-10-8-11-28(36)19-37(47)27(4)44-39(48)31-15-30(35-13-9-7-12-29(35)20-41)16-32(17-31)40(49)45(5)23-38-43-26(3)24-50-38/h7-18,21-22,24-25,27,37,47H,19,23H2,1-6H3,(H,44,48)/t27-,37+/m0/s1
• InChIKey: XYXCZFWVLXJPJP-WZPDBAAASA-N
• XLogP: 7.27
• TPSA: 122.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.88
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-(2-cyanophenyl)-1-N-[(2S,3R)-3-hydroxy-4-[2-[methyl-(5-propan-2-yl-3-pyridinyl)amino]phenyl]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide (CID 68727417) is 5-(2-cyanophenyl)-1-N-[(2S,3R)-3-hydroxy-4-[2-[methyl-(5-propan-2-yl-3-pyridinyl)amino]phenyl]butan-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 5-(2-cyanophenyl)-1-N-[(2S,3R)-3-hydroxy-4-[2-[methyl-(5-propan-2-yl-3-pyridinyl)amino]phenyl]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 5-(2-cyanophenyl)-1-N-[(2S,3R)-3-hydroxy-4-[2-[methyl-(5-propan-2-yl-3-pyridinyl)amino]phenyl]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide is Cc1csc(CN(C)C(=O)c2cc(C(=O)N[C@@H](C)[C@H](O)Cc3ccccc3N(C)c3cncc(C(C)C)c3)cc(-c3ccccc3C#N)c2)n1.

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

The InChIKey is XYXCZFWVLXJPJP-WZPDBAAASA-N. The full InChI is InChI=1S/C40H42N6O3S/c1-25(2)33-18-34(22-42-21-33)46(6)36-14-10-8-11-28(36)19-37(47)27(4)44-39(48)31-15-30(35-13-9-7-12-29(35)20-41)16-32(17-31)40(49)45(5)23-38-43-26(3)24-50-38/h7-18,21-22,24-25,27,37,47H,19,23H2,1-6H3,(H,44,48)/t27-,37+/m0/s1.

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

5-(2-cyanophenyl)-1-N-[(2S,3R)-3-hydroxy-4-[2-[methyl-(5-propan-2-yl-3-pyridinyl)amino]phenyl]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide has a molecular weight of 686.88 g/mol, XLogP of 7.27, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-cyanophenyl)-1-N-[(2S,3R)-3-hydroxy-4-[2-[methyl-(5-propan-2-yl-3-pyridinyl)amino]phenyl]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 68727417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).