methyl 3-benzamido-2-[(3-carbamimidoylphenyl)methyl]-3-naphthalen-2-ylpropanoate

C29H27N3O3 — CID 20708090

IUPACmethyl 3-benzamido-2-[(3-carbamimidoylphenyl)methyl]-3-naphthalen-2-ylpropanoate
SMILES[H]/N=C(\N)c1cccc(CC(C(=O)OC)C(NC(=O)c2ccccc2)c2ccc3ccccc3c2)c1
InChIInChI=1S/C29H27N3O3/c1-35-29(34)25(17-19-8-7-13-24(16-19)27(30)31)26(32-28(33)21-10-3-2-4-11-21)23-15-14-20-9-5-6-12-22(20)18-23/h2-16,18,25-26H,17H2,1H3,(H3,30,31)(H,32,33)
InChIKeyYKJIMYYKAIOKAU-UHFFFAOYSA-N
MW465.55 g/mol
LogP4.63
Rot. Bonds8

About methyl 3-benzamido-2-[(3-carbamimidoylphenyl)methyl]-3-naphthalen-2-ylpropanoate

methyl 3-benzamido-2-[(3-carbamimidoylphenyl)methyl]-3-naphthalen-2-ylpropanoate (PubChem CID 20708090) has the molecular formula C29H27N3O3 and a molecular weight of 465.55 g/mol. Its IUPAC name is methyl 3-benzamido-2-[(3-carbamimidoylphenyl)methyl]-3-naphthalen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-benzamido-2-[(3-carbamimidoylphenyl)methyl]-3-naphthalen-2-ylpropanoate
PubChem CID20708090
Molecular FormulaC29H27N3O3
Molecular Weight465.55 g/mol
Exact Mass465.21
IUPAC Namemethyl 3-benzamido-2-[(3-carbamimidoylphenyl)methyl]-3-naphthalen-2-ylpropanoate
SMILES[H]/N=C(\N)c1cccc(CC(C(=O)OC)C(NC(=O)c2ccccc2)c2ccc3ccccc3c2)c1
InChIInChI=1S/C29H27N3O3/c1-35-29(34)25(17-19-8-7-13-24(16-19)27(30)31)26(32-28(33)21-10-3-2-4-11-21)23-15-14-20-9-5-6-12-22(20)18-23/h2-16,18,25-26H,17H2,1H3,(H3,30,31)(H,32,33)
InChIKeyYKJIMYYKAIOKAU-UHFFFAOYSA-N
XLogP4.63
TPSA105.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(4-phenylbenzoyl)amino]butanoate
CID 20708080
methyl (E,2S,3R)-3-benzamido-2-[(3-carbamimidoylphenyl)methyl]-5-phenylpent-4-enoate
CID 10530789
methyl (E,2R,3R)-3-[(4-benzylbenzoyl)amino]-2-[(3-carbamimidoylphenyl)methyl]-5-phenylpent-4-enoate
CID 10651783
methyl 3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-2-[(3-carbamimidoylphenyl)methyl]-4-hydroxybutanoate
CID 20708061
methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate
CID 20708050
methyl (2R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate
CID 54166335
methane;methyl (3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate;hydrochloride
CID 157270777
methyl (E,2S,3S)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(2-methoxyphenyl)benzoyl]amino]-5-phenylpent-4-enoate
CID 102096506
methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate
CID 20708047
methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate
CID 20708053
(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid
CID 54042088
methyl 3-[[[4-[3-(aminomethyl)phenyl]phenyl]-hydroxymethyl]amino]-2-[(3-carbamimidoylphenyl)methyl]-4-hydroxybutanoate
CID 147814005

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzamido-2-[(3-carbamimidoylphenyl)methyl]-3-naphthalen-2-ylpropanoate?
The IUPAC name of methyl 3-benzamido-2-[(3-carbamimidoylphenyl)methyl]-3-naphthalen-2-ylpropanoate (CID 20708090) is methyl 3-benzamido-2-[(3-carbamimidoylphenyl)methyl]-3-naphthalen-2-ylpropanoate.
What is the SMILES notation for methyl 3-benzamido-2-[(3-carbamimidoylphenyl)methyl]-3-naphthalen-2-ylpropanoate?
The canonical SMILES for methyl 3-benzamido-2-[(3-carbamimidoylphenyl)methyl]-3-naphthalen-2-ylpropanoate is [H]/N=C(\N)c1cccc(CC(C(=O)OC)C(NC(=O)c2ccccc2)c2ccc3ccccc3c2)c1.
What is the InChIKey of methyl 3-benzamido-2-[(3-carbamimidoylphenyl)methyl]-3-naphthalen-2-ylpropanoate?
The InChIKey is YKJIMYYKAIOKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O3/c1-35-29(34)25(17-19-8-7-13-24(16-19)27(30)31)26(32-28(33)21-10-3-2-4-11-21)23-15-14-20-9-5-6-12-22(20)18-23/h2-16,18,25-26H,17H2,1H3,(H3,30,31)(H,32,33).
What are the key properties of methyl 3-benzamido-2-[(3-carbamimidoylphenyl)methyl]-3-naphthalen-2-ylpropanoate?
methyl 3-benzamido-2-[(3-carbamimidoylphenyl)methyl]-3-naphthalen-2-ylpropanoate has a molecular weight of 465.55 g/mol, XLogP of 4.63, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzamido-2-[(3-carbamimidoylphenyl)methyl]-3-naphthalen-2-ylpropanoate is sourced from PubChem (CID 20708090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).