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

C37H40FN5O4S — CID 25176639

IUPAC1-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(furan-3-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)F)c3)cc(-c3ccoc3)c2)n1
InChIInChI=1S/C37H40FN5O4S/c1-24-23-48-34(40-24)21-43(5)36(46)29-15-27(26-11-12-47-22-26)14-28(16-29)35(45)41-32(13-25-9-7-6-8-10-25)33(44)20-42(4)31-17-30(18-39-19-31)37(2,3)38/h6-12,14-19,22-23,32-33,44H,13,20-21H2,1-5H3,(H,41,45)/t32-,33+/m0/s1
InChIKeyNGRLGZLTUKXEAT-JHOUSYSJSA-N
MW669.82 g/mol
LogP6.42
Rot. Bonds13

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

1-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(furan-3-yl)-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide (PubChem CID 25176639) has the molecular formula C37H40FN5O4S and a molecular weight of 669.82 g/mol. Its IUPAC name is 1-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(furan-3-yl)-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(furan-3-yl)-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
PubChem CID25176639
Molecular FormulaC37H40FN5O4S
Molecular Weight669.82 g/mol
Exact Mass669.28
IUPAC Name1-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(furan-3-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)F)c3)cc(-c3ccoc3)c2)n1
InChIInChI=1S/C37H40FN5O4S/c1-24-23-48-34(40-24)21-43(5)36(46)29-15-27(26-11-12-47-22-26)14-28(16-29)35(45)41-32(13-25-9-7-6-8-10-25)33(44)20-42(4)31-17-30(18-39-19-31)37(2,3)38/h6-12,14-19,22-23,32-33,44H,13,20-21H2,1-5H3,(H,41,45)/t32-,33+/m0/s1
InChIKeyNGRLGZLTUKXEAT-JHOUSYSJSA-N
XLogP6.42
TPSA111.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.82
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(furan-3-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 1-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(furan-3-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)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(furan-3-yl)-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide (CID 25176639) is 1-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(furan-3-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)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(furan-3-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)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(furan-3-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)F)c3)cc(-c3ccoc3)c2)n1.
What is the InChIKey of 1-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(furan-3-yl)-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?
The InChIKey is NGRLGZLTUKXEAT-JHOUSYSJSA-N. The full InChI is InChI=1S/C37H40FN5O4S/c1-24-23-48-34(40-24)21-43(5)36(46)29-15-27(26-11-12-47-22-26)14-28(16-29)35(45)41-32(13-25-9-7-6-8-10-25)33(44)20-42(4)31-17-30(18-39-19-31)37(2,3)38/h6-12,14-19,22-23,32-33,44H,13,20-21H2,1-5H3,(H,41,45)/t32-,33+/m0/s1.
What are the key properties of 1-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(furan-3-yl)-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?
1-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(furan-3-yl)-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide has a molecular weight of 669.82 g/mol, XLogP of 6.42, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(furan-3-yl)-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 25176639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).