methyl (E,2R,3R)-3-[(4-benzylbenzoyl)amino]-2-[(3-carbamimidoylphenyl)methyl]-5-phenylpent-4-enoate

C34H33N3O3 — CID 10651783

IUPACmethyl (E,2R,3R)-3-[(4-benzylbenzoyl)amino]-2-[(3-carbamimidoylphenyl)methyl]-5-phenylpent-4-enoate
SMILES[H]/N=C(\N)c1cccc(C[C@@H](C(=O)OC)[C@@H](/C=C/c2ccccc2)NC(=O)c2ccc(Cc3ccccc3)cc2)c1
InChIInChI=1S/C34H33N3O3/c1-40-34(39)30(23-27-13-8-14-29(22-27)32(35)36)31(20-17-24-9-4-2-5-10-24)37-33(38)28-18-15-26(16-19-28)21-25-11-6-3-7-12-25/h2-20,22,30-31H,21,23H2,1H3,(H3,35,36)(H,37,38)/b20-17+/t30-,31-/m1/s1
InChIKeyXLNGIGRIGVQMIN-IDWATVSYSA-N
MW531.66 g/mol
LogP5.41
Rot. Bonds11

About methyl (E,2R,3R)-3-[(4-benzylbenzoyl)amino]-2-[(3-carbamimidoylphenyl)methyl]-5-phenylpent-4-enoate

methyl (E,2R,3R)-3-[(4-benzylbenzoyl)amino]-2-[(3-carbamimidoylphenyl)methyl]-5-phenylpent-4-enoate (PubChem CID 10651783) has the molecular formula C34H33N3O3 and a molecular weight of 531.66 g/mol. Its IUPAC name is methyl (E,2R,3R)-3-[(4-benzylbenzoyl)amino]-2-[(3-carbamimidoylphenyl)methyl]-5-phenylpent-4-enoate.

Molecular Properties

Compound Namemethyl (E,2R,3R)-3-[(4-benzylbenzoyl)amino]-2-[(3-carbamimidoylphenyl)methyl]-5-phenylpent-4-enoate
PubChem CID10651783
Molecular FormulaC34H33N3O3
Molecular Weight531.66 g/mol
Exact Mass531.25
IUPAC Namemethyl (E,2R,3R)-3-[(4-benzylbenzoyl)amino]-2-[(3-carbamimidoylphenyl)methyl]-5-phenylpent-4-enoate
SMILES[H]/N=C(\N)c1cccc(C[C@@H](C(=O)OC)[C@@H](/C=C/c2ccccc2)NC(=O)c2ccc(Cc3ccccc3)cc2)c1
InChIInChI=1S/C34H33N3O3/c1-40-34(39)30(23-27-13-8-14-29(22-27)32(35)36)31(20-17-24-9-4-2-5-10-24)37-33(38)28-18-15-26(16-19-28)21-25-11-6-3-7-12-25/h2-20,22,30-31H,21,23H2,1H3,(H3,35,36)(H,37,38)/b20-17+/t30-,31-/m1/s1
InChIKeyXLNGIGRIGVQMIN-IDWATVSYSA-N
XLogP5.41
TPSA105.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.66
LogP ≤ 55.41
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 (E,2S,3R)-3-benzamido-2-[(3-carbamimidoylphenyl)methyl]-5-phenylpent-4-enoate
CID 10530789
methyl (E,2S,3S)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(2-methoxyphenyl)benzoyl]amino]-5-phenylpent-4-enoate
CID 102096506
methyl (E,2S,3S)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(2-ethoxyphenyl)benzoyl]amino]-5-phenylpent-4-enoate
CID 102096511
N-[(E)-4-[(3-carbamimidoylphenyl)methyl]-5-methoxy-1-phenylpent-1-en-3-yl]-4-phenylbenzamide
CID 20708219
methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(4-phenylbenzoyl)amino]butanoate
CID 20708080
methyl 3-benzamido-2-[(3-carbamimidoylphenyl)methyl]-3-naphthalen-2-ylpropanoate
CID 20708090
methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate
CID 20708050
methyl 3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-2-[(3-carbamimidoylphenyl)methyl]-4-hydroxybutanoate
CID 20708061
(E)-3-benzamido-2-[(3-isocyanophenyl)methyl]-5-phenylpent-4-enoic acid
CID 20707966
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
(2S)-3-(3-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23569516

Frequently Asked Questions

What is the IUPAC name of methyl (E,2R,3R)-3-[(4-benzylbenzoyl)amino]-2-[(3-carbamimidoylphenyl)methyl]-5-phenylpent-4-enoate?
The IUPAC name of methyl (E,2R,3R)-3-[(4-benzylbenzoyl)amino]-2-[(3-carbamimidoylphenyl)methyl]-5-phenylpent-4-enoate (CID 10651783) is methyl (E,2R,3R)-3-[(4-benzylbenzoyl)amino]-2-[(3-carbamimidoylphenyl)methyl]-5-phenylpent-4-enoate.
What is the SMILES notation for methyl (E,2R,3R)-3-[(4-benzylbenzoyl)amino]-2-[(3-carbamimidoylphenyl)methyl]-5-phenylpent-4-enoate?
The canonical SMILES for methyl (E,2R,3R)-3-[(4-benzylbenzoyl)amino]-2-[(3-carbamimidoylphenyl)methyl]-5-phenylpent-4-enoate is [H]/N=C(\N)c1cccc(C[C@@H](C(=O)OC)[C@@H](/C=C/c2ccccc2)NC(=O)c2ccc(Cc3ccccc3)cc2)c1.
What is the InChIKey of methyl (E,2R,3R)-3-[(4-benzylbenzoyl)amino]-2-[(3-carbamimidoylphenyl)methyl]-5-phenylpent-4-enoate?
The InChIKey is XLNGIGRIGVQMIN-IDWATVSYSA-N. The full InChI is InChI=1S/C34H33N3O3/c1-40-34(39)30(23-27-13-8-14-29(22-27)32(35)36)31(20-17-24-9-4-2-5-10-24)37-33(38)28-18-15-26(16-19-28)21-25-11-6-3-7-12-25/h2-20,22,30-31H,21,23H2,1H3,(H3,35,36)(H,37,38)/b20-17+/t30-,31-/m1/s1.
What are the key properties of methyl (E,2R,3R)-3-[(4-benzylbenzoyl)amino]-2-[(3-carbamimidoylphenyl)methyl]-5-phenylpent-4-enoate?
methyl (E,2R,3R)-3-[(4-benzylbenzoyl)amino]-2-[(3-carbamimidoylphenyl)methyl]-5-phenylpent-4-enoate has a molecular weight of 531.66 g/mol, XLogP of 5.41, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2R,3R)-3-[(4-benzylbenzoyl)amino]-2-[(3-carbamimidoylphenyl)methyl]-5-phenylpent-4-enoate is sourced from PubChem (CID 10651783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).