3-N-[(2S,3R)-4-[(2,6-dimethyl-5-propan-2-yl-3-pyridinyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide

C34H41N5O3S — CID 59569650

About 3-N-[(2S,3R)-4-[(2,6-dimethyl-5-propan-2-yl-3-pyridinyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide

3-N-[(2S,3R)-4-[(2,6-dimethyl-5-propan-2-yl-3-pyridinyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide (PubChem CID 59569650) has the molecular formula C34H41N5O3S and a molecular weight of 599.80 g/mol. Its IUPAC name is 3-N-[(2S,3R)-4-[(2,6-dimethyl-5-propan-2-yl-3-pyridinyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[(2S,3R)-4-[(2,6-dimethyl-5-propan-2-yl-3-pyridinyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
• PubChem CID: 59569650
• Molecular Formula: C34H41N5O3S
• Molecular Weight: 599.80 g/mol
• Exact Mass: 599.29
• IUPAC Name: 3-N-[(2S,3R)-4-[(2,6-dimethyl-5-propan-2-yl-3-pyridinyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
• SMILES: Cc1csc(CNC(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cc(C(C)C)c(C)nc3C)c2)n1
• InChI: InChI=1S/C34H41N5O3S/c1-21(2)29-16-28(23(4)38-24(29)5)17-35-18-31(40)30(14-25-10-7-6-8-11-25)39-34(42)27-13-9-12-26(15-27)33(41)36-19-32-37-22(3)20-43-32/h6-13,15-16,20-21,30-31,35,40H,14,17-19H2,1-5H3,(H,36,41)(H,39,42)/t30-,31+/m0/s1
• InChIKey: GRIZKASAQFQUMC-IOWSJCHKSA-N
• XLogP: 5.01
• TPSA: 116.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.80
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2S,3R)-4-[(2,6-dimethyl-5-propan-2-yl-3-pyridinyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?

The IUPAC name of 3-N-[(2S,3R)-4-[(2,6-dimethyl-5-propan-2-yl-3-pyridinyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide (CID 59569650) is 3-N-[(2S,3R)-4-[(2,6-dimethyl-5-propan-2-yl-3-pyridinyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-[(2S,3R)-4-[(2,6-dimethyl-5-propan-2-yl-3-pyridinyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-[(2S,3R)-4-[(2,6-dimethyl-5-propan-2-yl-3-pyridinyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide is Cc1csc(CNC(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cc(C(C)C)c(C)nc3C)c2)n1.

What is the InChIKey of 3-N-[(2S,3R)-4-[(2,6-dimethyl-5-propan-2-yl-3-pyridinyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?

The InChIKey is GRIZKASAQFQUMC-IOWSJCHKSA-N. The full InChI is InChI=1S/C34H41N5O3S/c1-21(2)29-16-28(23(4)38-24(29)5)17-35-18-31(40)30(14-25-10-7-6-8-11-25)39-34(42)27-13-9-12-26(15-27)33(41)36-19-32-37-22(3)20-43-32/h6-13,15-16,20-21,30-31,35,40H,14,17-19H2,1-5H3,(H,36,41)(H,39,42)/t30-,31+/m0/s1.

What are the key properties of 3-N-[(2S,3R)-4-[(2,6-dimethyl-5-propan-2-yl-3-pyridinyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?

3-N-[(2S,3R)-4-[(2,6-dimethyl-5-propan-2-yl-3-pyridinyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide has a molecular weight of 599.80 g/mol, XLogP of 5.01, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(2S,3R)-4-[(2,6-dimethyl-5-propan-2-yl-3-pyridinyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 59569650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).