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

C40H42N6O3S — CID 68669911

IUPAC5-(2-cyanophenyl)-1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-1-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@@H](Cc3ccccc3)[C@H](O)CN(C)c3cncc(C(C)C)c3)cc(-c3ccccc3C#N)c2)n1
InChIInChI=1S/C40H42N6O3S/c1-26(2)33-19-34(22-42-21-33)45(4)23-37(47)36(15-28-11-7-6-8-12-28)44-39(48)31-16-30(35-14-10-9-13-29(35)20-41)17-32(18-31)40(49)46(5)24-38-43-27(3)25-50-38/h6-14,16-19,21-22,25-26,36-37,47H,15,23-24H2,1-5H3,(H,44,48)/t36-,37+/m0/s1
InChIKeyBBDPWPRSYQLOHF-PQQNNWGCSA-N
MW686.88 g/mol
LogP6.62
Rot. Bonds13

About 5-(2-cyanophenyl)-1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-1-phenylbutan-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-[methyl-(5-propan-2-yl-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 68669911) 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-[methyl-(5-propan-2-yl-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 Name5-(2-cyanophenyl)-1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-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 CID68669911
Molecular FormulaC40H42N6O3S
Molecular Weight686.88 g/mol
Exact Mass686.30
IUPAC Name5-(2-cyanophenyl)-1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-1-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@@H](Cc3ccccc3)[C@H](O)CN(C)c3cncc(C(C)C)c3)cc(-c3ccccc3C#N)c2)n1
InChIInChI=1S/C40H42N6O3S/c1-26(2)33-19-34(22-42-21-33)45(4)23-37(47)36(15-28-11-7-6-8-12-28)44-39(48)31-16-30(35-14-10-9-13-29(35)20-41)17-32(18-31)40(49)46(5)24-38-43-27(3)25-50-38/h6-14,16-19,21-22,25-26,36-37,47H,15,23-24H2,1-5H3,(H,44,48)/t36-,37+/m0/s1
InChIKeyBBDPWPRSYQLOHF-PQQNNWGCSA-N
XLogP6.62
TPSA122.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.88
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-(2-cyanophenyl)-1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-1-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-(2-cyanophenyl)-1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-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 5-(2-cyanophenyl)-1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-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 68669911) is 5-(2-cyanophenyl)-1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-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 5-(2-cyanophenyl)-1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-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 5-(2-cyanophenyl)-1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-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 Cc1csc(CN(C)C(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(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-[methyl-(5-propan-2-yl-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 BBDPWPRSYQLOHF-PQQNNWGCSA-N. The full InChI is InChI=1S/C40H42N6O3S/c1-26(2)33-19-34(22-42-21-33)45(4)23-37(47)36(15-28-11-7-6-8-12-28)44-39(48)31-16-30(35-14-10-9-13-29(35)20-41)17-32(18-31)40(49)46(5)24-38-43-27(3)25-50-38/h6-14,16-19,21-22,25-26,36-37,47H,15,23-24H2,1-5H3,(H,44,48)/t36-,37+/m0/s1.
What are the key properties of 5-(2-cyanophenyl)-1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-1-phenylbutan-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-[methyl-(5-propan-2-yl-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 686.88 g/mol, XLogP of 6.62, 13 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-[methyl-(5-propan-2-yl-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 68669911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).