[4-cyano-2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-morpholin-4-ylphenyl]carbamic acid;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane

C33H41N5O7 — CID 160577467

IUPAC[4-cyano-2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-morpholin-4-ylphenyl]carbamic acid;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane
SMILESCC(C)(C)OC(C)(C)C.Cc1cc(-c2cccc(C(=O)CC(=O)Nc3cc(C#N)c(N4CCOCC4)cc3NC(=O)O)c2)on1
InChIInChI=1S/C25H23N5O6.C8H18O/c1-15-9-23(36-29-15)17-4-2-3-16(10-17)22(31)13-24(32)27-19-11-18(14-26)21(12-20(19)28-25(33)34)30-5-7-35-8-6-30;1-7(2,3)9-8(4,5)6/h2-4,9-12,28H,5-8,13H2,1H3,(H,27,32)(H,33,34);1-6H3
InChIKeyRBILCUGZUKQSPG-UHFFFAOYSA-N
MW619.72 g/mol
LogP6.26
Rot. Bonds7

About [4-cyano-2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-morpholin-4-ylphenyl]carbamic acid;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane

[4-cyano-2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-morpholin-4-ylphenyl]carbamic acid;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane (PubChem CID 160577467) has the molecular formula C33H41N5O7 and a molecular weight of 619.72 g/mol. Its IUPAC name is [4-cyano-2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-morpholin-4-ylphenyl]carbamic acid;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane.

Molecular Properties

Compound Name[4-cyano-2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-morpholin-4-ylphenyl]carbamic acid;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane
PubChem CID160577467
Molecular FormulaC33H41N5O7
Molecular Weight619.72 g/mol
Exact Mass619.30
IUPAC Name[4-cyano-2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-morpholin-4-ylphenyl]carbamic acid;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane
SMILESCC(C)(C)OC(C)(C)C.Cc1cc(-c2cccc(C(=O)CC(=O)Nc3cc(C#N)c(N4CCOCC4)cc3NC(=O)O)c2)on1
InChIInChI=1S/C25H23N5O6.C8H18O/c1-15-9-23(36-29-15)17-4-2-3-16(10-17)22(31)13-24(32)27-19-11-18(14-26)21(12-20(19)28-25(33)34)30-5-7-35-8-6-30;1-7(2,3)9-8(4,5)6/h2-4,9-12,28H,5-8,13H2,1H3,(H,27,32)(H,33,34);1-6H3
InChIKeyRBILCUGZUKQSPG-UHFFFAOYSA-N
XLogP6.26
TPSA167.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.72
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-morpholin-4-yl-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317322
[4-chloro-2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-(propan-2-ylamino)phenyl]carbamic acid
CID 18613368
tert-butyl N-[2-(4-fluorophenyl)-6-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamate
CID 91277684
[2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-[methyl(propyl)amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 18613204
tert-butyl N-[4-(2-fluorophenyl)-2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-(2,2,2-trifluoroethoxy)phenyl]carbamate
CID 86586819
(2-amino-4-cyano-5-morpholin-4-ylphenyl)carbamic acid
CID 18548746
tert-butyl N-[2-[[3-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]carbamate
CID 86589507
N-(2,4-dimorpholin-4-ylphenyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 4794943
1-(3,3-diphenylpropyl)-3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-1-(2-morpholin-4-ylethyl)urea
CID 16736322
N'-(5-methyl-1,2-oxazol-3-yl)-N-(2-morpholin-4-ylphenyl)propanediamide
CID 108956543
N-(2-morpholin-4-ylphenyl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 51261816
tert-butyl N-[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-pyrrol-1-ylphenyl]carbamate
CID 86589489

Frequently Asked Questions

What is the IUPAC name of [4-cyano-2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-morpholin-4-ylphenyl]carbamic acid;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane?
The IUPAC name of [4-cyano-2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-morpholin-4-ylphenyl]carbamic acid;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane (CID 160577467) is [4-cyano-2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-morpholin-4-ylphenyl]carbamic acid;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane.
What is the SMILES notation for [4-cyano-2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-morpholin-4-ylphenyl]carbamic acid;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane?
The canonical SMILES for [4-cyano-2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-morpholin-4-ylphenyl]carbamic acid;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane is CC(C)(C)OC(C)(C)C.Cc1cc(-c2cccc(C(=O)CC(=O)Nc3cc(C#N)c(N4CCOCC4)cc3NC(=O)O)c2)on1.
What is the InChIKey of [4-cyano-2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-morpholin-4-ylphenyl]carbamic acid;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane?
The InChIKey is RBILCUGZUKQSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O6.C8H18O/c1-15-9-23(36-29-15)17-4-2-3-16(10-17)22(31)13-24(32)27-19-11-18(14-26)21(12-20(19)28-25(33)34)30-5-7-35-8-6-30;1-7(2,3)9-8(4,5)6/h2-4,9-12,28H,5-8,13H2,1H3,(H,27,32)(H,33,34);1-6H3.
What are the key properties of [4-cyano-2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-morpholin-4-ylphenyl]carbamic acid;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane?
[4-cyano-2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-morpholin-4-ylphenyl]carbamic acid;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane has a molecular weight of 619.72 g/mol, XLogP of 6.26, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyano-2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-morpholin-4-ylphenyl]carbamic acid;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane is sourced from PubChem (CID 160577467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).