tert-butyl 2-(2-benzoyl-N-[2-[(3-methylphenyl)carbamoylamino]acetyl]anilino)acetate

C29H31N3O5 — CID 18930576

IUPACtert-butyl 2-(2-benzoyl-N-[2-[(3-methylphenyl)carbamoylamino]acetyl]anilino)acetate
SMILESCc1cccc(NC(=O)NCC(=O)N(CC(=O)OC(C)(C)C)c2ccccc2C(=O)c2ccccc2)c1
InChIInChI=1S/C29H31N3O5/c1-20-11-10-14-22(17-20)31-28(36)30-18-25(33)32(19-26(34)37-29(2,3)4)24-16-9-8-15-23(24)27(35)21-12-6-5-7-13-21/h5-17H,18-19H2,1-4H3,(H2,30,31,36)
InChIKeyYVCNBLQLZKWKOI-UHFFFAOYSA-N
MW501.58 g/mol
LogP4.72
Rot. Bonds8

About tert-butyl 2-(2-benzoyl-N-[2-[(3-methylphenyl)carbamoylamino]acetyl]anilino)acetate

tert-butyl 2-(2-benzoyl-N-[2-[(3-methylphenyl)carbamoylamino]acetyl]anilino)acetate (PubChem CID 18930576) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is tert-butyl 2-(2-benzoyl-N-[2-[(3-methylphenyl)carbamoylamino]acetyl]anilino)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2-benzoyl-N-[2-[(3-methylphenyl)carbamoylamino]acetyl]anilino)acetate
PubChem CID18930576
Molecular FormulaC29H31N3O5
Molecular Weight501.58 g/mol
Exact Mass501.23
IUPAC Nametert-butyl 2-(2-benzoyl-N-[2-[(3-methylphenyl)carbamoylamino]acetyl]anilino)acetate
SMILESCc1cccc(NC(=O)NCC(=O)N(CC(=O)OC(C)(C)C)c2ccccc2C(=O)c2ccccc2)c1
InChIInChI=1S/C29H31N3O5/c1-20-11-10-14-22(17-20)31-28(36)30-18-25(33)32(19-26(34)37-29(2,3)4)24-16-9-8-15-23(24)27(35)21-12-6-5-7-13-21/h5-17H,18-19H2,1-4H3,(H2,30,31,36)
InChIKeyYVCNBLQLZKWKOI-UHFFFAOYSA-N
XLogP4.72
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-(2-benzoyl-N-[2-[(4-chlorophenyl)carbamoylamino]acetyl]anilino)acetate
CID 18930619
N-(2-benzoylphenyl)-2-[(3-methylphenyl)carbamoylamino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide
CID 11038380
N-[(3-aminophenyl)methyl]-N-(2-benzoylphenyl)-2-[(3-methylphenyl)carbamoylamino]acetamide
CID 18930664
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
ethyl 2-[[2-(N-methylanilino)-2-oxoethyl]-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]benzoate
CID 19002043
2-(N-[2-[(3-methylphenyl)carbamoylamino]acetyl]anilino)acetic acid
CID 18951141
N-[2-(3-methylanilino)-2-oxoethyl]-2-[(3-methylphenyl)carbamoylamino]-N-phenylacetamide
CID 14996931
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
2-(N-[2-[(3-methylphenyl)carbamoylamino]acetyl]anilino)propanoic acid
CID 19754797
2-[2-[[2-(N-methylanilino)-2-oxoethyl]-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]phenyl]sulfanylacetic acid
CID 139763574
tert-butyl 2-[3-[[2-[2-[2-(N,3-dimethylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]propanoate
CID 174377270

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-benzoyl-N-[2-[(3-methylphenyl)carbamoylamino]acetyl]anilino)acetate?
The IUPAC name of tert-butyl 2-(2-benzoyl-N-[2-[(3-methylphenyl)carbamoylamino]acetyl]anilino)acetate (CID 18930576) is tert-butyl 2-(2-benzoyl-N-[2-[(3-methylphenyl)carbamoylamino]acetyl]anilino)acetate.
What is the SMILES notation for tert-butyl 2-(2-benzoyl-N-[2-[(3-methylphenyl)carbamoylamino]acetyl]anilino)acetate?
The canonical SMILES for tert-butyl 2-(2-benzoyl-N-[2-[(3-methylphenyl)carbamoylamino]acetyl]anilino)acetate is Cc1cccc(NC(=O)NCC(=O)N(CC(=O)OC(C)(C)C)c2ccccc2C(=O)c2ccccc2)c1.
What is the InChIKey of tert-butyl 2-(2-benzoyl-N-[2-[(3-methylphenyl)carbamoylamino]acetyl]anilino)acetate?
The InChIKey is YVCNBLQLZKWKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O5/c1-20-11-10-14-22(17-20)31-28(36)30-18-25(33)32(19-26(34)37-29(2,3)4)24-16-9-8-15-23(24)27(35)21-12-6-5-7-13-21/h5-17H,18-19H2,1-4H3,(H2,30,31,36).
What are the key properties of tert-butyl 2-(2-benzoyl-N-[2-[(3-methylphenyl)carbamoylamino]acetyl]anilino)acetate?
tert-butyl 2-(2-benzoyl-N-[2-[(3-methylphenyl)carbamoylamino]acetyl]anilino)acetate has a molecular weight of 501.58 g/mol, XLogP of 4.72, 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-[(3-methylphenyl)carbamoylamino]acetyl]anilino)acetate is sourced from PubChem (CID 18930576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).