2-[[phenyl-[phenyl-(phenylcarbamoylamino)methyl]carbamoyl]amino]ethyl 2-methylprop-2-enoate

C27H28N4O4 — CID 67678245

IUPAC2-[[phenyl-[phenyl-(phenylcarbamoylamino)methyl]carbamoyl]amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)N(c1ccccc1)C(NC(=O)Nc1ccccc1)c1ccccc1
InChIInChI=1S/C27H28N4O4/c1-20(2)25(32)35-19-18-28-27(34)31(23-16-10-5-11-17-23)24(21-12-6-3-7-13-21)30-26(33)29-22-14-8-4-9-15-22/h3-17,24H,1,18-19H2,2H3,(H,28,34)(H2,29,30,33)
InChIKeyWHIBJZYBJKPKPC-UHFFFAOYSA-N
MW472.55 g/mol
LogP4.84
Rot. Bonds9

About 2-[[phenyl-[phenyl-(phenylcarbamoylamino)methyl]carbamoyl]amino]ethyl 2-methylprop-2-enoate

2-[[phenyl-[phenyl-(phenylcarbamoylamino)methyl]carbamoyl]amino]ethyl 2-methylprop-2-enoate (PubChem CID 67678245) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 2-[[phenyl-[phenyl-(phenylcarbamoylamino)methyl]carbamoyl]amino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[phenyl-[phenyl-(phenylcarbamoylamino)methyl]carbamoyl]amino]ethyl 2-methylprop-2-enoate
PubChem CID67678245
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name2-[[phenyl-[phenyl-(phenylcarbamoylamino)methyl]carbamoyl]amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)N(c1ccccc1)C(NC(=O)Nc1ccccc1)c1ccccc1
InChIInChI=1S/C27H28N4O4/c1-20(2)25(32)35-19-18-28-27(34)31(23-16-10-5-11-17-23)24(21-12-6-3-7-13-21)30-26(33)29-22-14-8-4-9-15-22/h3-17,24H,1,18-19H2,2H3,(H,28,34)(H2,29,30,33)
InChIKeyWHIBJZYBJKPKPC-UHFFFAOYSA-N
XLogP4.84
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]carbamoylamino]ethyl 2-methylprop-2-enoate
CID 102076658
4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]benzoic acid
CID 18668282
2-[[3-anilino-2-(butylcarbamoyl)-3-oxopropanoyl]amino]ethyl 2-methylprop-2-enoate
CID 121325101
2-[[4-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]ethyl 2-methylprop-2-enoate
CID 59017101
3-[N-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]propyl 2-methylprop-2-enoate
CID 144769323
2-(pyrimidin-2-ylcarbamoylamino)ethyl 2-methylprop-2-enoate
CID 66827300
2-[4-[bis[4-(dimethylamino)phenyl]methyl]anilino]ethyl 2-methylprop-2-enoate
CID 144813887
2-(1-naphthalen-1-ylethylcarbamoylamino)ethyl 2-methylprop-2-enoate
CID 102245385
2-[[(1R)-1-naphthalen-1-ylethyl]carbamoylamino]ethyl 2-methylprop-2-enoate
CID 101255045
2-[[3-(ethoxycarbonylamino)benzoyl]amino]ethyl 2-methylprop-2-enoate
CID 163975563
2-(4-methylanilino)ethyl 2-methylprop-2-enoate
CID 59166790
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883

Frequently Asked Questions

What is the IUPAC name of 2-[[phenyl-[phenyl-(phenylcarbamoylamino)methyl]carbamoyl]amino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[phenyl-[phenyl-(phenylcarbamoylamino)methyl]carbamoyl]amino]ethyl 2-methylprop-2-enoate (CID 67678245) is 2-[[phenyl-[phenyl-(phenylcarbamoylamino)methyl]carbamoyl]amino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[phenyl-[phenyl-(phenylcarbamoylamino)methyl]carbamoyl]amino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[phenyl-[phenyl-(phenylcarbamoylamino)methyl]carbamoyl]amino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)N(c1ccccc1)C(NC(=O)Nc1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[phenyl-[phenyl-(phenylcarbamoylamino)methyl]carbamoyl]amino]ethyl 2-methylprop-2-enoate?
The InChIKey is WHIBJZYBJKPKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-20(2)25(32)35-19-18-28-27(34)31(23-16-10-5-11-17-23)24(21-12-6-3-7-13-21)30-26(33)29-22-14-8-4-9-15-22/h3-17,24H,1,18-19H2,2H3,(H,28,34)(H2,29,30,33).
What are the key properties of 2-[[phenyl-[phenyl-(phenylcarbamoylamino)methyl]carbamoyl]amino]ethyl 2-methylprop-2-enoate?
2-[[phenyl-[phenyl-(phenylcarbamoylamino)methyl]carbamoyl]amino]ethyl 2-methylprop-2-enoate has a molecular weight of 472.55 g/mol, XLogP of 4.84, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[phenyl-[phenyl-(phenylcarbamoylamino)methyl]carbamoyl]amino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 67678245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).