tert-butyl 2-(2-benzoyl-N-[2-[(4-chlorophenyl)carbamoylamino]acetyl]anilino)acetate

C28H28ClN3O5 — CID 18930619

IUPACtert-butyl 2-(2-benzoyl-N-[2-[(4-chlorophenyl)carbamoylamino]acetyl]anilino)acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)CNC(=O)Nc1ccc(Cl)cc1)c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C28H28ClN3O5/c1-28(2,3)37-25(34)18-32(24(33)17-30-27(36)31-21-15-13-20(29)14-16-21)23-12-8-7-11-22(23)26(35)19-9-5-4-6-10-19/h4-16H,17-18H2,1-3H3,(H2,30,31,36)
InChIKeyMDVRVGHHZJNNDX-UHFFFAOYSA-N
MW522.00 g/mol
LogP5.07
Rot. Bonds8

About tert-butyl 2-(2-benzoyl-N-[2-[(4-chlorophenyl)carbamoylamino]acetyl]anilino)acetate

tert-butyl 2-(2-benzoyl-N-[2-[(4-chlorophenyl)carbamoylamino]acetyl]anilino)acetate (PubChem CID 18930619) has the molecular formula C28H28ClN3O5 and a molecular weight of 522.00 g/mol. Its IUPAC name is tert-butyl 2-(2-benzoyl-N-[2-[(4-chlorophenyl)carbamoylamino]acetyl]anilino)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2-benzoyl-N-[2-[(4-chlorophenyl)carbamoylamino]acetyl]anilino)acetate
PubChem CID18930619
Molecular FormulaC28H28ClN3O5
Molecular Weight522.00 g/mol
Exact Mass521.17
IUPAC Nametert-butyl 2-(2-benzoyl-N-[2-[(4-chlorophenyl)carbamoylamino]acetyl]anilino)acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)CNC(=O)Nc1ccc(Cl)cc1)c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C28H28ClN3O5/c1-28(2,3)37-25(34)18-32(24(33)17-30-27(36)31-21-15-13-20(29)14-16-21)23-12-8-7-11-22(23)26(35)19-9-5-4-6-10-19/h4-16H,17-18H2,1-3H3,(H2,30,31,36)
InChIKeyMDVRVGHHZJNNDX-UHFFFAOYSA-N
XLogP5.07
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.00
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-(2-benzoyl-N-[2-[(3-methylphenyl)carbamoylamino]acetyl]anilino)acetate
CID 18930576
3-[[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-quinolin-8-ylamino]-2-oxoethyl]carbamoylamino]benzoic acid
CID 15670908
tert-butyl 2-[(5-chloroisoquinolin-8-yl)-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]acetate
CID 15670875
2-[3-[[2-[2-[2-(N-methylanilino)-2-oxoethoxy]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 70258887
N-[(3-aminophenyl)methyl]-N-(2-benzoylphenyl)-2-[(3-methylphenyl)carbamoylamino]acetamide
CID 18930664
tert-butyl 2-[(3-chlorophenyl)carbamoylamino]acetate
CID 140974829
[[5-chloro-2-[(2-methoxy-2-oxoethyl)-[(3R)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]phenyl]-phenylmethylidene]-methylideneazanium
CID 170232832
(2-methoxyphenyl) 2-[(4-chlorophenyl)carbamoylamino]acetate
CID 110671034
propan-2-yl 2-[(4-chlorophenyl)carbamoylamino]acetate
CID 110191719
tert-butyl N-[4-[(4-chlorophenyl)carbamoylamino]phenyl]carbamate
CID 138469738
1-(4-chlorophenyl)-3-(2-oxopropyl)urea
CID 64994340
methyl 2-[methyl-[2-(phenylcarbamoylamino)acetyl]amino]acetate
CID 43409770

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-benzoyl-N-[2-[(4-chlorophenyl)carbamoylamino]acetyl]anilino)acetate?
The IUPAC name of tert-butyl 2-(2-benzoyl-N-[2-[(4-chlorophenyl)carbamoylamino]acetyl]anilino)acetate (CID 18930619) is tert-butyl 2-(2-benzoyl-N-[2-[(4-chlorophenyl)carbamoylamino]acetyl]anilino)acetate.
What is the SMILES notation for tert-butyl 2-(2-benzoyl-N-[2-[(4-chlorophenyl)carbamoylamino]acetyl]anilino)acetate?
The canonical SMILES for tert-butyl 2-(2-benzoyl-N-[2-[(4-chlorophenyl)carbamoylamino]acetyl]anilino)acetate is CC(C)(C)OC(=O)CN(C(=O)CNC(=O)Nc1ccc(Cl)cc1)c1ccccc1C(=O)c1ccccc1.
What is the InChIKey of tert-butyl 2-(2-benzoyl-N-[2-[(4-chlorophenyl)carbamoylamino]acetyl]anilino)acetate?
The InChIKey is MDVRVGHHZJNNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O5/c1-28(2,3)37-25(34)18-32(24(33)17-30-27(36)31-21-15-13-20(29)14-16-21)23-12-8-7-11-22(23)26(35)19-9-5-4-6-10-19/h4-16H,17-18H2,1-3H3,(H2,30,31,36).
What are the key properties of tert-butyl 2-(2-benzoyl-N-[2-[(4-chlorophenyl)carbamoylamino]acetyl]anilino)acetate?
tert-butyl 2-(2-benzoyl-N-[2-[(4-chlorophenyl)carbamoylamino]acetyl]anilino)acetate has a molecular weight of 522.00 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-benzoyl-N-[2-[(4-chlorophenyl)carbamoylamino]acetyl]anilino)acetate is sourced from PubChem (CID 18930619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).