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

C27H27N3O3 — CID 10530789

IUPACmethyl (E,2S,3R)-3-benzamido-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)c2ccccc2)c1
InChIInChI=1S/C27H27N3O3/c1-33-27(32)23(18-20-11-8-14-22(17-20)25(28)29)24(16-15-19-9-4-2-5-10-19)30-26(31)21-12-6-3-7-13-21/h2-17,23-24H,18H2,1H3,(H3,28,29)(H,30,31)/b16-15+/t23-,24+/m0/s1
InChIKeyZMOPMAIWSBRIMS-PMZGJIOCSA-N
MW441.53 g/mol
LogP3.81
Rot. Bonds9

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

methyl (E,2S,3R)-3-benzamido-2-[(3-carbamimidoylphenyl)methyl]-5-phenylpent-4-enoate (PubChem CID 10530789) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is methyl (E,2S,3R)-3-benzamido-2-[(3-carbamimidoylphenyl)methyl]-5-phenylpent-4-enoate.

Molecular Properties

Compound Namemethyl (E,2S,3R)-3-benzamido-2-[(3-carbamimidoylphenyl)methyl]-5-phenylpent-4-enoate
PubChem CID10530789
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Namemethyl (E,2S,3R)-3-benzamido-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)c2ccccc2)c1
InChIInChI=1S/C27H27N3O3/c1-33-27(32)23(18-20-11-8-14-22(17-20)25(28)29)24(16-15-19-9-4-2-5-10-19)30-26(31)21-12-6-3-7-13-21/h2-17,23-24H,18H2,1H3,(H3,28,29)(H,30,31)/b16-15+/t23-,24+/m0/s1
InChIKeyZMOPMAIWSBRIMS-PMZGJIOCSA-N
XLogP3.81
TPSA105.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.81
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,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
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
(E)-3-benzamido-2-[(3-isocyanophenyl)methyl]-5-phenylpent-4-enoic acid
CID 20707966
methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate
CID 20708050
(2S)-3-(3-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23569516
methyl 3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-2-[(3-carbamimidoylphenyl)methyl]-4-hydroxybutanoate
CID 20708061
3-(3-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 22173574
methyl (2R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate
CID 54166335

Frequently Asked Questions

What is the IUPAC name of methyl (E,2S,3R)-3-benzamido-2-[(3-carbamimidoylphenyl)methyl]-5-phenylpent-4-enoate?
The IUPAC name of methyl (E,2S,3R)-3-benzamido-2-[(3-carbamimidoylphenyl)methyl]-5-phenylpent-4-enoate (CID 10530789) is methyl (E,2S,3R)-3-benzamido-2-[(3-carbamimidoylphenyl)methyl]-5-phenylpent-4-enoate.
What is the SMILES notation for methyl (E,2S,3R)-3-benzamido-2-[(3-carbamimidoylphenyl)methyl]-5-phenylpent-4-enoate?
The canonical SMILES for methyl (E,2S,3R)-3-benzamido-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)c2ccccc2)c1.
What is the InChIKey of methyl (E,2S,3R)-3-benzamido-2-[(3-carbamimidoylphenyl)methyl]-5-phenylpent-4-enoate?
The InChIKey is ZMOPMAIWSBRIMS-PMZGJIOCSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-33-27(32)23(18-20-11-8-14-22(17-20)25(28)29)24(16-15-19-9-4-2-5-10-19)30-26(31)21-12-6-3-7-13-21/h2-17,23-24H,18H2,1H3,(H3,28,29)(H,30,31)/b16-15+/t23-,24+/m0/s1.
What are the key properties of methyl (E,2S,3R)-3-benzamido-2-[(3-carbamimidoylphenyl)methyl]-5-phenylpent-4-enoate?
methyl (E,2S,3R)-3-benzamido-2-[(3-carbamimidoylphenyl)methyl]-5-phenylpent-4-enoate has a molecular weight of 441.53 g/mol, XLogP of 3.81, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S,3R)-3-benzamido-2-[(3-carbamimidoylphenyl)methyl]-5-phenylpent-4-enoate is sourced from PubChem (CID 10530789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).