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

C21H23N5O4 — CID 11730366

IUPACN-[(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)c3ccccc3)C2=O)cc1
InChIInChI=1S/C21H23N5O4/c22-19(23)15-8-6-14(7-9-15)13-24-18(27)12-17-21(29)26(10-11-30-17)25-20(28)16-4-2-1-3-5-16/h1-9,17H,10-13H2,(H3,22,23)(H,24,27)(H,25,28)/t17-/m1/s1
InChIKeyYQSBYVSUIBXPKH-QGZVFWFLSA-N
MW409.45 g/mol
LogP0.55
Rot. Bonds7

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

N-[(2R)-2-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzamide (PubChem CID 11730366) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is N-[(2R)-2-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzamide.

Molecular Properties

Compound NameN-[(2R)-2-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzamide
PubChem CID11730366
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC NameN-[(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)c3ccccc3)C2=O)cc1
InChIInChI=1S/C21H23N5O4/c22-19(23)15-8-6-14(7-9-15)13-24-18(27)12-17-21(29)26(10-11-30-17)25-20(28)16-4-2-1-3-5-16/h1-9,17H,10-13H2,(H3,22,23)(H,24,27)(H,25,28)/t17-/m1/s1
InChIKeyYQSBYVSUIBXPKH-QGZVFWFLSA-N
XLogP0.55
TPSA137.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 50.55
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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Related Compounds

4-amino-N-[(2R)-2-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzamide
CID 54587541
N-[(4-carbamimidoylphenyl)methyl]-2-[3-oxo-4-(N-phenylanilino)morpholin-2-yl]acetamide
CID 10907410
2-[(2R)-4-benzamido-3-oxomorpholin-2-yl]acetic acid
CID 11097854
benzyl N-[amino-[4-[[[2-[(2S)-3-oxo-4-(2-phenylethylamino)morpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate
CID 57366108
[amino-[4-[[[2-[(2S)-3-oxo-4-(2-phenylethylamino)morpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]azanium acetate
CID 10895977
[amino-[4-[[[2-[4-(3-nitroanilino)-3-oxomorpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]azanium acetate
CID 11134672
N-(4-carbamimidoylphenyl)-2-[(2R)-4-[4-[(2-hydroxyacetyl)amino]phenyl]-3-oxomorpholin-2-yl]acetamide
CID 70224828
trans-(1R,2R)-2-N-benzyl-1-N-[(4-carbamimidoylphenyl)methyl]cyclopentane-1,2-dicarboxamide
CID 10667379
2-[2-(aminomethyl)-6-chloro-3-oxo-5-phenyl-4H-pyridin-4-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 20608761
N-[(4-carbamimidoylphenyl)methyl]piperidine-1-carboxamide
CID 79155826
N-[(4-carbamimidoylphenyl)methyl]-2-phenylbenzamide
CID 73051218
N-[(4-carbamimidoylphenyl)methyl]-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxoazepan-1-yl]acetamide
CID 22985412

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzamide?
The IUPAC name of N-[(2R)-2-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzamide (CID 11730366) is N-[(2R)-2-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzamide.
What is the SMILES notation for N-[(2R)-2-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzamide?
The canonical SMILES for 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)c3ccccc3)C2=O)cc1.
What is the InChIKey of N-[(2R)-2-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzamide?
The InChIKey is YQSBYVSUIBXPKH-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H23N5O4/c22-19(23)15-8-6-14(7-9-15)13-24-18(27)12-17-21(29)26(10-11-30-17)25-20(28)16-4-2-1-3-5-16/h1-9,17H,10-13H2,(H3,22,23)(H,24,27)(H,25,28)/t17-/m1/s1.
What are the key properties of N-[(2R)-2-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzamide?
N-[(2R)-2-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzamide has a molecular weight of 409.45 g/mol, XLogP of 0.55, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzamide is sourced from PubChem (CID 11730366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).