methyl 3-[[(2R)-3-(3H-benzimidazol-5-yl)oxiran-2-yl]amino]-2-[(3-carbamimidoylphenyl)methyl]butanoate

C22H25N5O3 — CID 154528197

IUPACmethyl 3-[[(2R)-3-(3H-benzimidazol-5-yl)oxiran-2-yl]amino]-2-[(3-carbamimidoylphenyl)methyl]butanoate
SMILES[H]/N=C(\N)c1cccc(CC(C(=O)OC)C(C)N[C@@H]2OC2c2ccc3nc[nH]c3c2)c1
InChIInChI=1S/C22H25N5O3/c1-12(16(22(28)29-2)9-13-4-3-5-15(8-13)20(23)24)27-21-19(30-21)14-6-7-17-18(10-14)26-11-25-17/h3-8,10-12,16,19,21,27H,9H2,1-2H3,(H3,23,24)(H,25,26)/t12?,16?,19?,21-/m1/s1
InChIKeyWXEKOKJCOWKCPE-HWZMMSAPSA-N
MW407.47 g/mol
LogP2.25
Rot. Bonds8

About methyl 3-[[(2R)-3-(3H-benzimidazol-5-yl)oxiran-2-yl]amino]-2-[(3-carbamimidoylphenyl)methyl]butanoate

methyl 3-[[(2R)-3-(3H-benzimidazol-5-yl)oxiran-2-yl]amino]-2-[(3-carbamimidoylphenyl)methyl]butanoate (PubChem CID 154528197) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is methyl 3-[[(2R)-3-(3H-benzimidazol-5-yl)oxiran-2-yl]amino]-2-[(3-carbamimidoylphenyl)methyl]butanoate.

Molecular Properties

Compound Namemethyl 3-[[(2R)-3-(3H-benzimidazol-5-yl)oxiran-2-yl]amino]-2-[(3-carbamimidoylphenyl)methyl]butanoate
PubChem CID154528197
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Namemethyl 3-[[(2R)-3-(3H-benzimidazol-5-yl)oxiran-2-yl]amino]-2-[(3-carbamimidoylphenyl)methyl]butanoate
SMILES[H]/N=C(\N)c1cccc(CC(C(=O)OC)C(C)N[C@@H]2OC2c2ccc3nc[nH]c3c2)c1
InChIInChI=1S/C22H25N5O3/c1-12(16(22(28)29-2)9-13-4-3-5-15(8-13)20(23)24)27-21-19(30-21)14-6-7-17-18(10-14)26-11-25-17/h3-8,10-12,16,19,21,27H,9H2,1-2H3,(H3,23,24)(H,25,26)/t12?,16?,19?,21-/m1/s1
InChIKeyWXEKOKJCOWKCPE-HWZMMSAPSA-N
XLogP2.25
TPSA129.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2R)-3-(3H-benzimidazol-5-yl)oxiran-2-yl]amino]-2-[(3-carbamimidoylphenyl)methyl]butanoate?
The IUPAC name of methyl 3-[[(2R)-3-(3H-benzimidazol-5-yl)oxiran-2-yl]amino]-2-[(3-carbamimidoylphenyl)methyl]butanoate (CID 154528197) is methyl 3-[[(2R)-3-(3H-benzimidazol-5-yl)oxiran-2-yl]amino]-2-[(3-carbamimidoylphenyl)methyl]butanoate.
What is the SMILES notation for methyl 3-[[(2R)-3-(3H-benzimidazol-5-yl)oxiran-2-yl]amino]-2-[(3-carbamimidoylphenyl)methyl]butanoate?
The canonical SMILES for methyl 3-[[(2R)-3-(3H-benzimidazol-5-yl)oxiran-2-yl]amino]-2-[(3-carbamimidoylphenyl)methyl]butanoate is [H]/N=C(\N)c1cccc(CC(C(=O)OC)C(C)N[C@@H]2OC2c2ccc3nc[nH]c3c2)c1.
What is the InChIKey of methyl 3-[[(2R)-3-(3H-benzimidazol-5-yl)oxiran-2-yl]amino]-2-[(3-carbamimidoylphenyl)methyl]butanoate?
The InChIKey is WXEKOKJCOWKCPE-HWZMMSAPSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-12(16(22(28)29-2)9-13-4-3-5-15(8-13)20(23)24)27-21-19(30-21)14-6-7-17-18(10-14)26-11-25-17/h3-8,10-12,16,19,21,27H,9H2,1-2H3,(H3,23,24)(H,25,26)/t12?,16?,19?,21-/m1/s1.
What are the key properties of methyl 3-[[(2R)-3-(3H-benzimidazol-5-yl)oxiran-2-yl]amino]-2-[(3-carbamimidoylphenyl)methyl]butanoate?
methyl 3-[[(2R)-3-(3H-benzimidazol-5-yl)oxiran-2-yl]amino]-2-[(3-carbamimidoylphenyl)methyl]butanoate has a molecular weight of 407.47 g/mol, XLogP of 2.25, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2R)-3-(3H-benzimidazol-5-yl)oxiran-2-yl]amino]-2-[(3-carbamimidoylphenyl)methyl]butanoate is sourced from PubChem (CID 154528197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).