methyl 3-(biphenylene-2-carbonylamino)-2-[(3-ethanimidoylphenyl)methyl]butanoate

C27H26N2O3 — CID 20708209

IUPACmethyl 3-(biphenylene-2-carbonylamino)-2-[(3-ethanimidoylphenyl)methyl]butanoate
SMILES[H]/N=C(\C)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2ccc3c(c2)-c2ccccc2-3)c1
InChIInChI=1S/C27H26N2O3/c1-16(28)19-8-6-7-18(13-19)14-24(27(31)32-3)17(2)29-26(30)20-11-12-23-21-9-4-5-10-22(21)25(23)15-20/h4-13,15,17,24,28H,14H2,1-3H3,(H,29,30)/b28-16+
InChIKeySFMWZOHOVOUINB-LQKURTRISA-N
MW426.52 g/mol
LogP4.87
Rot. Bonds7

About methyl 3-(biphenylene-2-carbonylamino)-2-[(3-ethanimidoylphenyl)methyl]butanoate

methyl 3-(biphenylene-2-carbonylamino)-2-[(3-ethanimidoylphenyl)methyl]butanoate (PubChem CID 20708209) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is methyl 3-(biphenylene-2-carbonylamino)-2-[(3-ethanimidoylphenyl)methyl]butanoate.

Molecular Properties

Compound Namemethyl 3-(biphenylene-2-carbonylamino)-2-[(3-ethanimidoylphenyl)methyl]butanoate
PubChem CID20708209
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Namemethyl 3-(biphenylene-2-carbonylamino)-2-[(3-ethanimidoylphenyl)methyl]butanoate
SMILES[H]/N=C(\C)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2ccc3c(c2)-c2ccccc2-3)c1
InChIInChI=1S/C27H26N2O3/c1-16(28)19-8-6-7-18(13-19)14-24(27(31)32-3)17(2)29-26(30)20-11-12-23-21-9-4-5-10-22(21)25(23)15-20/h4-13,15,17,24,28H,14H2,1-3H3,(H,29,30)/b28-16+
InChIKeySFMWZOHOVOUINB-LQKURTRISA-N
XLogP4.87
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate
CID 20708174
methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(4-phenylbenzoyl)amino]butanoate
CID 20708080
methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate
CID 20708050
methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate
CID 20708047
methane;methyl (3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate;hydrochloride
CID 157270777
methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate
CID 20708053
[amino-[3-[2-methoxycarbonyl-3-[(4-pyridin-4-ylbenzoyl)amino]butyl]phenyl]methylidene]azanium
CID 59383588
methyl 2-benzyl-3-(furan-3-carbonylamino)butanoate
CID 119053068
methyl (E,2S,3R)-3-benzamido-2-[(3-carbamimidoylphenyl)methyl]-5-phenylpent-4-enoate
CID 10530789
methyl 3-benzamido-2-[(3-carbamimidoylphenyl)methyl]-3-naphthalen-2-ylpropanoate
CID 20708090
methyl (E,2R,3R)-3-[(4-benzylbenzoyl)amino]-2-[(3-carbamimidoylphenyl)methyl]-5-phenylpent-4-enoate
CID 10651783
methyl (E,2S,3S)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(2-methoxyphenyl)benzoyl]amino]-5-phenylpent-4-enoate
CID 102096506

Frequently Asked Questions

What is the IUPAC name of methyl 3-(biphenylene-2-carbonylamino)-2-[(3-ethanimidoylphenyl)methyl]butanoate?
The IUPAC name of methyl 3-(biphenylene-2-carbonylamino)-2-[(3-ethanimidoylphenyl)methyl]butanoate (CID 20708209) is methyl 3-(biphenylene-2-carbonylamino)-2-[(3-ethanimidoylphenyl)methyl]butanoate.
What is the SMILES notation for methyl 3-(biphenylene-2-carbonylamino)-2-[(3-ethanimidoylphenyl)methyl]butanoate?
The canonical SMILES for methyl 3-(biphenylene-2-carbonylamino)-2-[(3-ethanimidoylphenyl)methyl]butanoate is [H]/N=C(\C)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2ccc3c(c2)-c2ccccc2-3)c1.
What is the InChIKey of methyl 3-(biphenylene-2-carbonylamino)-2-[(3-ethanimidoylphenyl)methyl]butanoate?
The InChIKey is SFMWZOHOVOUINB-LQKURTRISA-N. The full InChI is InChI=1S/C27H26N2O3/c1-16(28)19-8-6-7-18(13-19)14-24(27(31)32-3)17(2)29-26(30)20-11-12-23-21-9-4-5-10-22(21)25(23)15-20/h4-13,15,17,24,28H,14H2,1-3H3,(H,29,30)/b28-16+.
What are the key properties of methyl 3-(biphenylene-2-carbonylamino)-2-[(3-ethanimidoylphenyl)methyl]butanoate?
methyl 3-(biphenylene-2-carbonylamino)-2-[(3-ethanimidoylphenyl)methyl]butanoate has a molecular weight of 426.52 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(biphenylene-2-carbonylamino)-2-[(3-ethanimidoylphenyl)methyl]butanoate is sourced from PubChem (CID 20708209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).