methyl 2-[[(2-benzylphenyl)-methylcarbamoyl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]propanoate

C33H31N5O3 — CID 69377172

IUPACmethyl 2-[[(2-benzylphenyl)-methylcarbamoyl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(Nc2nccc3cnccc23)cc1)NC(=O)N(C)c1ccccc1Cc1ccccc1
InChIInChI=1S/C33H31N5O3/c1-38(30-11-7-6-10-25(30)20-23-8-4-3-5-9-23)33(40)37-29(32(39)41-2)21-24-12-14-27(15-13-24)36-31-28-17-18-34-22-26(28)16-19-35-31/h3-19,22,29H,20-21H2,1-2H3,(H,35,36)(H,37,40)
InChIKeyCLOTYHBFCKRLMX-UHFFFAOYSA-N
MW545.64 g/mol
LogP5.89
Rot. Bonds9

About methyl 2-[[(2-benzylphenyl)-methylcarbamoyl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]propanoate

methyl 2-[[(2-benzylphenyl)-methylcarbamoyl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]propanoate (PubChem CID 69377172) has the molecular formula C33H31N5O3 and a molecular weight of 545.64 g/mol. Its IUPAC name is methyl 2-[[(2-benzylphenyl)-methylcarbamoyl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[[(2-benzylphenyl)-methylcarbamoyl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]propanoate
PubChem CID69377172
Molecular FormulaC33H31N5O3
Molecular Weight545.64 g/mol
Exact Mass545.24
IUPAC Namemethyl 2-[[(2-benzylphenyl)-methylcarbamoyl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(Nc2nccc3cnccc23)cc1)NC(=O)N(C)c1ccccc1Cc1ccccc1
InChIInChI=1S/C33H31N5O3/c1-38(30-11-7-6-10-25(30)20-23-8-4-3-5-9-23)33(40)37-29(32(39)41-2)21-24-12-14-27(15-13-24)36-31-28-17-18-34-22-26(28)16-19-35-31/h3-19,22,29H,20-21H2,1-2H3,(H,35,36)(H,37,40)
InChIKeyCLOTYHBFCKRLMX-UHFFFAOYSA-N
XLogP5.89
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[(2-benzylphenyl)-methylcarbamoyl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]propanoate with MolForge

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Related Compounds

methyl 2-[[(2-benzylphenyl)-methylcarbamoyl]amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoate
CID 69377961
1-(2-benzylphenyl)-1-methyl-3-(pyridin-3-ylmethyl)urea
CID 21487121
3-[4-(isoquinolin-1-ylamino)phenyl]-2-[[2-[methyl(propan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]propanoic acid
CID 18669181
(2S)-2-[ethyl-[(4R)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]propanoic acid
CID 87787032
methyl (2S)-2-[[cyclohexyl(propan-2-yl)sulfamoyl]amino]-3-[4-(2,6-naphthyridin-1-yloxy)phenyl]propanoate
CID 69373964
methyl (2R)-2-[(2-methylpyrimidine-4-carbonyl)amino]-3-phenylpropanoate
CID 99803493
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
methyl (2R)-2-[(3,4-dichlorophenyl)carbamoylamino]-3-phenylpropanoate
CID 6588185
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
N,N-dimethylacetamide;ethane;methyl 2-acetamido-3-phenylpropanoate
CID 91577350
methyl 2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 110493570

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2-benzylphenyl)-methylcarbamoyl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]propanoate?
The IUPAC name of methyl 2-[[(2-benzylphenyl)-methylcarbamoyl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]propanoate (CID 69377172) is methyl 2-[[(2-benzylphenyl)-methylcarbamoyl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]propanoate.
What is the SMILES notation for methyl 2-[[(2-benzylphenyl)-methylcarbamoyl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]propanoate?
The canonical SMILES for methyl 2-[[(2-benzylphenyl)-methylcarbamoyl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]propanoate is COC(=O)C(Cc1ccc(Nc2nccc3cnccc23)cc1)NC(=O)N(C)c1ccccc1Cc1ccccc1.
What is the InChIKey of methyl 2-[[(2-benzylphenyl)-methylcarbamoyl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]propanoate?
The InChIKey is CLOTYHBFCKRLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O3/c1-38(30-11-7-6-10-25(30)20-23-8-4-3-5-9-23)33(40)37-29(32(39)41-2)21-24-12-14-27(15-13-24)36-31-28-17-18-34-22-26(28)16-19-35-31/h3-19,22,29H,20-21H2,1-2H3,(H,35,36)(H,37,40).
What are the key properties of methyl 2-[[(2-benzylphenyl)-methylcarbamoyl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]propanoate?
methyl 2-[[(2-benzylphenyl)-methylcarbamoyl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]propanoate has a molecular weight of 545.64 g/mol, XLogP of 5.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2-benzylphenyl)-methylcarbamoyl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]propanoate is sourced from PubChem (CID 69377172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).