methyl 2-[[2-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]phenyl]acetyl]amino]acetate

C23H28N4O5 — CID 56513173

IUPACmethyl 2-[[2-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]phenyl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)Cc1ccc(NC(=O)CCNC(=O)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C23H28N4O5/c1-27(16-18-6-4-3-5-7-18)23(31)24-13-12-20(28)26-19-10-8-17(9-11-19)14-21(29)25-15-22(30)32-2/h3-11H,12-16H2,1-2H3,(H,24,31)(H,25,29)(H,26,28)
InChIKeyDLWVNTVLYHCBRX-UHFFFAOYSA-N
MW440.50 g/mol
LogP1.69
Rot. Bonds10

About methyl 2-[[2-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]phenyl]acetyl]amino]acetate

methyl 2-[[2-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]phenyl]acetyl]amino]acetate (PubChem CID 56513173) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is methyl 2-[[2-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]phenyl]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]phenyl]acetyl]amino]acetate
PubChem CID56513173
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Namemethyl 2-[[2-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]phenyl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)Cc1ccc(NC(=O)CCNC(=O)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C23H28N4O5/c1-27(16-18-6-4-3-5-7-18)23(31)24-13-12-20(28)26-19-10-8-17(9-11-19)14-21(29)25-15-22(30)32-2/h3-11H,12-16H2,1-2H3,(H,24,31)(H,25,29)(H,26,28)
InChIKeyDLWVNTVLYHCBRX-UHFFFAOYSA-N
XLogP1.69
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]phenyl]acetyl]amino]acetate with MolForge

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Related Compounds

2-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-2-fluorophenyl]acetic acid
CID 122109906
N-(3-amino-4-methoxyphenyl)-3-[[benzyl(methyl)carbamoyl]amino]propanamide;hydrochloride
CID 119419694
3-[[benzyl(methyl)carbamoyl]amino]-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 56516489
methyl 2-[[2-[(2-phenylacetyl)amino]acetyl]amino]acetate
CID 23345289
methyl 2-[[2-[4-[3-(adamantane-1-carbonylamino)propanoylamino]phenyl]acetyl]amino]acetate
CID 55781631
3-[[benzyl(methyl)carbamoyl]amino]-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]propanamide
CID 56513837
1-benzyl-3-(3-methoxypropyl)-1-methylurea
CID 108988118
N-[4-(2-methoxyphenoxy)phenyl]-3-[(2-phenylacetyl)amino]propanamide
CID 18139288
ethyl 1-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]phenyl]pyrazole-3-carboxylate
CID 56514642
methyl 2-[[2-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]acetyl]amino]acetate;hydrochloride
CID 119282834
N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-[[benzyl(methyl)carbamoyl]amino]propanamide
CID 56581863
N-[2-(4-aminophenyl)ethyl]-3-[[benzyl(methyl)carbamoyl]amino]propanamide
CID 119548569

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]phenyl]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]phenyl]acetyl]amino]acetate (CID 56513173) is methyl 2-[[2-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]phenyl]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]phenyl]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]phenyl]acetyl]amino]acetate is COC(=O)CNC(=O)Cc1ccc(NC(=O)CCNC(=O)N(C)Cc2ccccc2)cc1.
What is the InChIKey of methyl 2-[[2-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]phenyl]acetyl]amino]acetate?
The InChIKey is DLWVNTVLYHCBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5/c1-27(16-18-6-4-3-5-7-18)23(31)24-13-12-20(28)26-19-10-8-17(9-11-19)14-21(29)25-15-22(30)32-2/h3-11H,12-16H2,1-2H3,(H,24,31)(H,25,29)(H,26,28).
What are the key properties of methyl 2-[[2-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]phenyl]acetyl]amino]acetate?
methyl 2-[[2-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]phenyl]acetyl]amino]acetate has a molecular weight of 440.50 g/mol, XLogP of 1.69, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]phenyl]acetyl]amino]acetate is sourced from PubChem (CID 56513173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).