methyl (2R,3R)-3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-2-[(3-carbamimidoylphenyl)methyl]butanoate

C27H30N4O3 — CID 5497056

IUPACmethyl (2R,3R)-3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-2-[(3-carbamimidoylphenyl)methyl]butanoate
SMILES[H]/N=C(\N)c1cccc(CC(C(=O)OC)[C@@H](C)NC(=O)c2ccc(-c3cccc(CN)c3)cc2)c1
InChIInChI=1S/C27H30N4O3/c1-17(24(27(33)34-2)15-18-5-3-8-23(13-18)25(29)30)31-26(32)21-11-9-20(10-12-21)22-7-4-6-19(14-22)16-28/h3-14,17,24H,15-16,28H2,1-2H3,(H3,29,30)(H,31,32)/t17-,24?/m1/s1
InChIKeyXFKVLKLCLYJKNF-BPNWFJGMSA-N
MW458.56 g/mol
LogP3.25
Rot. Bonds9

About methyl (2R,3R)-3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-2-[(3-carbamimidoylphenyl)methyl]butanoate

methyl (2R,3R)-3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-2-[(3-carbamimidoylphenyl)methyl]butanoate (PubChem CID 5497056) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is methyl (2R,3R)-3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-2-[(3-carbamimidoylphenyl)methyl]butanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-2-[(3-carbamimidoylphenyl)methyl]butanoate
PubChem CID5497056
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Namemethyl (2R,3R)-3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-2-[(3-carbamimidoylphenyl)methyl]butanoate
SMILES[H]/N=C(\N)c1cccc(CC(C(=O)OC)[C@@H](C)NC(=O)c2ccc(-c3cccc(CN)c3)cc2)c1
InChIInChI=1S/C27H30N4O3/c1-17(24(27(33)34-2)15-18-5-3-8-23(13-18)25(29)30)31-26(32)21-11-9-20(10-12-21)22-7-4-6-19(14-22)16-28/h3-14,17,24H,15-16,28H2,1-2H3,(H3,29,30)(H,31,32)/t17-,24?/m1/s1
InChIKeyXFKVLKLCLYJKNF-BPNWFJGMSA-N
XLogP3.25
TPSA131.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-2-[(3-carbamimidoylphenyl)methyl]butanoate?
The IUPAC name of methyl (2R,3R)-3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-2-[(3-carbamimidoylphenyl)methyl]butanoate (CID 5497056) is methyl (2R,3R)-3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-2-[(3-carbamimidoylphenyl)methyl]butanoate.
What is the SMILES notation for methyl (2R,3R)-3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-2-[(3-carbamimidoylphenyl)methyl]butanoate?
The canonical SMILES for methyl (2R,3R)-3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-2-[(3-carbamimidoylphenyl)methyl]butanoate is [H]/N=C(\N)c1cccc(CC(C(=O)OC)[C@@H](C)NC(=O)c2ccc(-c3cccc(CN)c3)cc2)c1.
What is the InChIKey of methyl (2R,3R)-3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-2-[(3-carbamimidoylphenyl)methyl]butanoate?
The InChIKey is XFKVLKLCLYJKNF-BPNWFJGMSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-17(24(27(33)34-2)15-18-5-3-8-23(13-18)25(29)30)31-26(32)21-11-9-20(10-12-21)22-7-4-6-19(14-22)16-28/h3-14,17,24H,15-16,28H2,1-2H3,(H3,29,30)(H,31,32)/t17-,24?/m1/s1.
What are the key properties of methyl (2R,3R)-3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-2-[(3-carbamimidoylphenyl)methyl]butanoate?
methyl (2R,3R)-3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-2-[(3-carbamimidoylphenyl)methyl]butanoate has a molecular weight of 458.56 g/mol, XLogP of 3.25, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-2-[(3-carbamimidoylphenyl)methyl]butanoate is sourced from PubChem (CID 5497056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).