2-[[5-[[3-[[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclobutyl]amino]-4-fluoro-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide

C42H47FN6O4 — CID 166996579

IUPAC2-[[5-[[3-[[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclobutyl]amino]-4-fluoro-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N(C)Cc1cc(NC2CC(CN(c3ccc(C4(C#N)CC4)cc3)c3cc(-c4c(C)noc4C)ccc3C)C2)c(F)cc1C=O
InChIInChI=1S/C42H47FN6O4/c1-26-8-9-30(40-27(2)47-53-28(40)3)21-39(26)49(35-12-10-33(11-13-35)42(25-44)14-15-42)22-29-17-34(18-29)46-37-20-31(32(24-51)19-36(37)43)23-48(5)38(7-6-16-50)41(52)45-4/h8-13,16,19-21,24,29,34,38,46H,6-7,14-15,17-18,22-23H2,1-5H3,(H,45,52)
InChIKeyLTNBWFXHHUWDEL-UHFFFAOYSA-N
MW718.87 g/mol
LogP7.33
Rot. Bonds16

About 2-[[5-[[3-[[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclobutyl]amino]-4-fluoro-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide

2-[[5-[[3-[[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclobutyl]amino]-4-fluoro-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide (PubChem CID 166996579) has the molecular formula C42H47FN6O4 and a molecular weight of 718.87 g/mol. Its IUPAC name is 2-[[5-[[3-[[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclobutyl]amino]-4-fluoro-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-[[5-[[3-[[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclobutyl]amino]-4-fluoro-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
PubChem CID166996579
Molecular FormulaC42H47FN6O4
Molecular Weight718.87 g/mol
Exact Mass718.36
IUPAC Name2-[[5-[[3-[[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclobutyl]amino]-4-fluoro-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N(C)Cc1cc(NC2CC(CN(c3ccc(C4(C#N)CC4)cc3)c3cc(-c4c(C)noc4C)ccc3C)C2)c(F)cc1C=O
InChIInChI=1S/C42H47FN6O4/c1-26-8-9-30(40-27(2)47-53-28(40)3)21-39(26)49(35-12-10-33(11-13-35)42(25-44)14-15-42)22-29-17-34(18-29)46-37-20-31(32(24-51)19-36(37)43)23-48(5)38(7-6-16-50)41(52)45-4/h8-13,16,19-21,24,29,34,38,46H,6-7,14-15,17-18,22-23H2,1-5H3,(H,45,52)
InChIKeyLTNBWFXHHUWDEL-UHFFFAOYSA-N
XLogP7.33
TPSA131.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.87
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[[5-[[3-[[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclobutyl]amino]-4-fluoro-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[3-[[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclobutyl]amino]-4-fluoro-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?
The IUPAC name of 2-[[5-[[3-[[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclobutyl]amino]-4-fluoro-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide (CID 166996579) is 2-[[5-[[3-[[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclobutyl]amino]-4-fluoro-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-[[5-[[3-[[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclobutyl]amino]-4-fluoro-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-[[5-[[3-[[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclobutyl]amino]-4-fluoro-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide is CNC(=O)C(CCC=O)N(C)Cc1cc(NC2CC(CN(c3ccc(C4(C#N)CC4)cc3)c3cc(-c4c(C)noc4C)ccc3C)C2)c(F)cc1C=O.
What is the InChIKey of 2-[[5-[[3-[[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclobutyl]amino]-4-fluoro-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?
The InChIKey is LTNBWFXHHUWDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47FN6O4/c1-26-8-9-30(40-27(2)47-53-28(40)3)21-39(26)49(35-12-10-33(11-13-35)42(25-44)14-15-42)22-29-17-34(18-29)46-37-20-31(32(24-51)19-36(37)43)23-48(5)38(7-6-16-50)41(52)45-4/h8-13,16,19-21,24,29,34,38,46H,6-7,14-15,17-18,22-23H2,1-5H3,(H,45,52).
What are the key properties of 2-[[5-[[3-[[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclobutyl]amino]-4-fluoro-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?
2-[[5-[[3-[[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclobutyl]amino]-4-fluoro-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide has a molecular weight of 718.87 g/mol, XLogP of 7.33, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[3-[[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclobutyl]amino]-4-fluoro-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 166996579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).