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

C37H41FN6O3S — CID 25176478

IUPAC1-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-pyrrol-1-ylbenzene-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(-n3cccc3)c2)n1
InChIInChI=1S/C37H41FN6O3S/c1-25-24-48-34(40-25)23-43(5)36(47)28-16-27(17-30(18-28)44-13-9-10-14-44)35(46)41-32(15-26-11-7-6-8-12-26)33(45)22-42(4)31-19-29(20-39-21-31)37(2,3)38/h6-14,16-21,24,32-33,45H,15,22-23H2,1-5H3,(H,41,46)/t32-,33+/m0/s1
InChIKeyPSAYBUMIYKWZNZ-JHOUSYSJSA-N
MW668.84 g/mol
LogP5.95
Rot. Bonds13

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

1-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-pyrrol-1-ylbenzene-1,3-dicarboxamide (PubChem CID 25176478) has the molecular formula C37H41FN6O3S and a molecular weight of 668.84 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]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-pyrrol-1-ylbenzene-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]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-pyrrol-1-ylbenzene-1,3-dicarboxamide
PubChem CID25176478
Molecular FormulaC37H41FN6O3S
Molecular Weight668.84 g/mol
Exact Mass668.29
IUPAC Name1-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-pyrrol-1-ylbenzene-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(-n3cccc3)c2)n1
InChIInChI=1S/C37H41FN6O3S/c1-25-24-48-34(40-25)23-43(5)36(47)28-16-27(17-30(18-28)44-13-9-10-14-44)35(46)41-32(15-26-11-7-6-8-12-26)33(45)22-42(4)31-19-29(20-39-21-31)37(2,3)38/h6-14,16-21,24,32-33,45H,15,22-23H2,1-5H3,(H,41,46)/t32-,33+/m0/s1
InChIKeyPSAYBUMIYKWZNZ-JHOUSYSJSA-N
XLogP5.95
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.84
LogP ≤ 55.95
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]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-pyrrol-1-ylbenzene-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]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-pyrrol-1-ylbenzene-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]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-pyrrol-1-ylbenzene-1,3-dicarboxamide (CID 25176478) is 1-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-pyrrol-1-ylbenzene-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]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-pyrrol-1-ylbenzene-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]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-pyrrol-1-ylbenzene-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(-n3cccc3)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]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-pyrrol-1-ylbenzene-1,3-dicarboxamide?
The InChIKey is PSAYBUMIYKWZNZ-JHOUSYSJSA-N. The full InChI is InChI=1S/C37H41FN6O3S/c1-25-24-48-34(40-25)23-43(5)36(47)28-16-27(17-30(18-28)44-13-9-10-14-44)35(46)41-32(15-26-11-7-6-8-12-26)33(45)22-42(4)31-19-29(20-39-21-31)37(2,3)38/h6-14,16-21,24,32-33,45H,15,22-23H2,1-5H3,(H,41,46)/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]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-pyrrol-1-ylbenzene-1,3-dicarboxamide?
1-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-pyrrol-1-ylbenzene-1,3-dicarboxamide has a molecular weight of 668.84 g/mol, XLogP of 5.95, 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]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-pyrrol-1-ylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 25176478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).