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

C41H48N6O3S — CID 68727362

IUPAC5-[4-(dimethylamino)phenyl]-1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-2-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
SMILESCc1csc(CN(C)C(=O)c2cc(C(=O)N[C@@](C)(c3ccccc3)[C@H](O)CN(C)c3cncc(C(C)C)c3)cc(-c3ccc(N(C)C)cc3)c2)n1
InChIInChI=1S/C41H48N6O3S/c1-27(2)33-21-36(23-42-22-33)46(7)24-37(48)41(4,34-12-10-9-11-13-34)44-39(49)31-18-30(29-14-16-35(17-15-29)45(5)6)19-32(20-31)40(50)47(8)25-38-43-28(3)26-51-38/h9-23,26-27,37,48H,24-25H2,1-8H3,(H,44,49)/t37-,41+/m1/s1
InChIKeyZQGLSXGVEJEHPO-STBUXKTCSA-N
MW704.94 g/mol
LogP7.12
Rot. Bonds13

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

5-[4-(dimethylamino)phenyl]-1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-2-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide (PubChem CID 68727362) has the molecular formula C41H48N6O3S and a molecular weight of 704.94 g/mol. Its IUPAC name is 5-[4-(dimethylamino)phenyl]-1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-2-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-[4-(dimethylamino)phenyl]-1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-2-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
PubChem CID68727362
Molecular FormulaC41H48N6O3S
Molecular Weight704.94 g/mol
Exact Mass704.35
IUPAC Name5-[4-(dimethylamino)phenyl]-1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-2-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
SMILESCc1csc(CN(C)C(=O)c2cc(C(=O)N[C@@](C)(c3ccccc3)[C@H](O)CN(C)c3cncc(C(C)C)c3)cc(-c3ccc(N(C)C)cc3)c2)n1
InChIInChI=1S/C41H48N6O3S/c1-27(2)33-21-36(23-42-22-33)46(7)24-37(48)41(4,34-12-10-9-11-13-34)44-39(49)31-18-30(29-14-16-35(17-15-29)45(5)6)19-32(20-31)40(50)47(8)25-38-43-28(3)26-51-38/h9-23,26-27,37,48H,24-25H2,1-8H3,(H,44,49)/t37-,41+/m1/s1
InChIKeyZQGLSXGVEJEHPO-STBUXKTCSA-N
XLogP7.12
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.94
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(dimethylamino)phenyl]-1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-2-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?
The IUPAC name of 5-[4-(dimethylamino)phenyl]-1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-2-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide (CID 68727362) is 5-[4-(dimethylamino)phenyl]-1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-2-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 5-[4-(dimethylamino)phenyl]-1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-2-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 5-[4-(dimethylamino)phenyl]-1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-2-phenylbutan-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@@](C)(c3ccccc3)[C@H](O)CN(C)c3cncc(C(C)C)c3)cc(-c3ccc(N(C)C)cc3)c2)n1.
What is the InChIKey of 5-[4-(dimethylamino)phenyl]-1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-2-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?
The InChIKey is ZQGLSXGVEJEHPO-STBUXKTCSA-N. The full InChI is InChI=1S/C41H48N6O3S/c1-27(2)33-21-36(23-42-22-33)46(7)24-37(48)41(4,34-12-10-9-11-13-34)44-39(49)31-18-30(29-14-16-35(17-15-29)45(5)6)19-32(20-31)40(50)47(8)25-38-43-28(3)26-51-38/h9-23,26-27,37,48H,24-25H2,1-8H3,(H,44,49)/t37-,41+/m1/s1.
What are the key properties of 5-[4-(dimethylamino)phenyl]-1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-2-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?
5-[4-(dimethylamino)phenyl]-1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-2-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 704.94 g/mol, XLogP of 7.12, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(dimethylamino)phenyl]-1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-2-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 68727362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).