4-amino-N-[(2R)-2-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzamide

C21H24N6O4 — CID 54587541

IUPAC4-amino-N-[(2R)-2-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)C[C@H]2OCCN(NC(=O)c3ccc(N)cc3)C2=O)cc1
InChIInChI=1S/C21H24N6O4/c22-16-7-5-15(6-8-16)20(29)26-27-9-10-31-17(21(27)30)11-18(28)25-12-13-1-3-14(4-2-13)19(23)24/h1-8,17H,9-12,22H2,(H3,23,24)(H,25,28)(H,26,29)/t17-/m1/s1
InChIKeyYFJNPGWGDSJKFD-QGZVFWFLSA-N
MW424.46 g/mol
LogP0.13
Rot. Bonds7

About 4-amino-N-[(2R)-2-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzamide

4-amino-N-[(2R)-2-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzamide (PubChem CID 54587541) has the molecular formula C21H24N6O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is 4-amino-N-[(2R)-2-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzamide.

Molecular Properties

Compound Name4-amino-N-[(2R)-2-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzamide
PubChem CID54587541
Molecular FormulaC21H24N6O4
Molecular Weight424.46 g/mol
Exact Mass424.19
IUPAC Name4-amino-N-[(2R)-2-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)C[C@H]2OCCN(NC(=O)c3ccc(N)cc3)C2=O)cc1
InChIInChI=1S/C21H24N6O4/c22-16-7-5-15(6-8-16)20(29)26-27-9-10-31-17(21(27)30)11-18(28)25-12-13-1-3-14(4-2-13)19(23)24/h1-8,17H,9-12,22H2,(H3,23,24)(H,25,28)(H,26,29)/t17-/m1/s1
InChIKeyYFJNPGWGDSJKFD-QGZVFWFLSA-N
XLogP0.13
TPSA163.63 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 50.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-2-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzamide
CID 11730366
N-[(4-carbamimidoylphenyl)methyl]-2-[3-oxo-4-(N-phenylanilino)morpholin-2-yl]acetamide
CID 10907410
benzyl N-[amino-[4-[[[2-[(2S)-3-oxo-4-(2-phenylethylamino)morpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate
CID 57366108
2-[(2R)-4-benzamido-3-oxomorpholin-2-yl]acetic acid
CID 11097854
N-(4-carbamimidoylphenyl)-2-[(2R)-4-[4-[(2-hydroxyacetyl)amino]phenyl]-3-oxomorpholin-2-yl]acetamide
CID 70224828
[amino-[4-[[[2-[(2S)-3-oxo-4-(2-phenylethylamino)morpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]azanium acetate
CID 10895977
N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,2-dioxo-3,4-dihydro-1H-2λ6,3-benzothiazin-6-yl)-3-oxomorpholin-2-yl]acetamide
CID 70224120
N-[(4-carbamimidoylphenyl)methyl]piperidine-1-carboxamide
CID 79155826
N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
2-acetamido-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 70335688
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(2-cyclopentylacetyl)pyrrolidine-2-carboxamide
CID 45139988
N-[(4-carbamimidoylphenyl)methyl]-3-[3-(cyclobutylamino)-6-(3,5-diaminophenyl)-2-oxo-1-pyridinyl]propanamide
CID 142097195

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(2R)-2-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzamide?
The IUPAC name of 4-amino-N-[(2R)-2-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzamide (CID 54587541) is 4-amino-N-[(2R)-2-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzamide.
What is the SMILES notation for 4-amino-N-[(2R)-2-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzamide?
The canonical SMILES for 4-amino-N-[(2R)-2-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzamide is [H]/N=C(\N)c1ccc(CNC(=O)C[C@H]2OCCN(NC(=O)c3ccc(N)cc3)C2=O)cc1.
What is the InChIKey of 4-amino-N-[(2R)-2-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzamide?
The InChIKey is YFJNPGWGDSJKFD-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H24N6O4/c22-16-7-5-15(6-8-16)20(29)26-27-9-10-31-17(21(27)30)11-18(28)25-12-13-1-3-14(4-2-13)19(23)24/h1-8,17H,9-12,22H2,(H3,23,24)(H,25,28)(H,26,29)/t17-/m1/s1.
What are the key properties of 4-amino-N-[(2R)-2-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzamide?
4-amino-N-[(2R)-2-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzamide has a molecular weight of 424.46 g/mol, XLogP of 0.13, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(2R)-2-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzamide is sourced from PubChem (CID 54587541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).