methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-2-yl)benzoyl]amino]butanoate

C26H29N4O3+ — CID 20707887

IUPACmethyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-2-yl)benzoyl]amino]butanoate
SMILES[H]/N=C(\N)c1cccc(C[C@@H](C(=O)OC)[C@@H](C)NC(=O)c2ccc(-c3cccc[n+]3C)cc2)c1
InChIInChI=1S/C26H28N4O3/c1-17(22(26(32)33-3)16-18-7-6-8-21(15-18)24(27)28)29-25(31)20-12-10-19(11-13-20)23-9-4-5-14-30(23)2/h4-15,17,22H,16H2,1-3H3,(H3-,27,28,29,31)/p+1/t17-,22-/m1/s1
InChIKeyQAILDCHYMLYEOM-VGOFRKELSA-O
MW445.54 g/mol
LogP2.61
Rot. Bonds8

About methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-2-yl)benzoyl]amino]butanoate

methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-2-yl)benzoyl]amino]butanoate (PubChem CID 20707887) has the molecular formula C26H29N4O3+ and a molecular weight of 445.54 g/mol. Its IUPAC name is methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-2-yl)benzoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-2-yl)benzoyl]amino]butanoate
PubChem CID20707887
Molecular FormulaC26H29N4O3+
Molecular Weight445.54 g/mol
Exact Mass445.22
IUPAC Namemethyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-2-yl)benzoyl]amino]butanoate
SMILES[H]/N=C(\N)c1cccc(C[C@@H](C(=O)OC)[C@@H](C)NC(=O)c2ccc(-c3cccc[n+]3C)cc2)c1
InChIInChI=1S/C26H28N4O3/c1-17(22(26(32)33-3)16-18-7-6-8-21(15-18)24(27)28)29-25(31)20-12-10-19(11-13-20)23-9-4-5-14-30(23)2/h4-15,17,22H,16H2,1-3H3,(H3-,27,28,29,31)/p+1/t17-,22-/m1/s1
InChIKeyQAILDCHYMLYEOM-VGOFRKELSA-O
XLogP2.61
TPSA109.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 52.61
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-2-yl)benzoyl]amino]butanoate?
The IUPAC name of methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-2-yl)benzoyl]amino]butanoate (CID 20707887) is methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-2-yl)benzoyl]amino]butanoate.
What is the SMILES notation for methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-2-yl)benzoyl]amino]butanoate?
The canonical SMILES for methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-2-yl)benzoyl]amino]butanoate is [H]/N=C(\N)c1cccc(C[C@@H](C(=O)OC)[C@@H](C)NC(=O)c2ccc(-c3cccc[n+]3C)cc2)c1.
What is the InChIKey of methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-2-yl)benzoyl]amino]butanoate?
The InChIKey is QAILDCHYMLYEOM-VGOFRKELSA-O. The full InChI is InChI=1S/C26H28N4O3/c1-17(22(26(32)33-3)16-18-7-6-8-21(15-18)24(27)28)29-25(31)20-12-10-19(11-13-20)23-9-4-5-14-30(23)2/h4-15,17,22H,16H2,1-3H3,(H3-,27,28,29,31)/p+1/t17-,22-/m1/s1.
What are the key properties of methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-2-yl)benzoyl]amino]butanoate?
methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-2-yl)benzoyl]amino]butanoate has a molecular weight of 445.54 g/mol, XLogP of 2.61, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-2-yl)benzoyl]amino]butanoate is sourced from PubChem (CID 20707887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).