(2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-phenyl-2-(pyridin-4-ylmethoxyamino)butanamide

C26H30N6O3 — CID 88877728

IUPAC(2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-phenyl-2-(pyridin-4-ylmethoxyamino)butanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)CNC(=O)[C@@H](CCc2ccccc2)NOCc2ccncc2)cc1
InChIInChI=1S/C26H30N6O3/c27-25(28)22-9-6-20(7-10-22)16-30-24(33)17-31-26(34)23(11-8-19-4-2-1-3-5-19)32-35-18-21-12-14-29-15-13-21/h1-7,9-10,12-15,23,32H,8,11,16-18H2,(H3,27,28)(H,30,33)(H,31,34)/t23-/m1/s1
InChIKeyGBOFBVWUBLASDF-HSZRJFAPSA-N
MW474.57 g/mol
LogP1.82
Rot. Bonds13

About (2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-phenyl-2-(pyridin-4-ylmethoxyamino)butanamide

(2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-phenyl-2-(pyridin-4-ylmethoxyamino)butanamide (PubChem CID 88877728) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is (2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-phenyl-2-(pyridin-4-ylmethoxyamino)butanamide.

Molecular Properties

Compound Name(2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-phenyl-2-(pyridin-4-ylmethoxyamino)butanamide
PubChem CID88877728
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name(2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-phenyl-2-(pyridin-4-ylmethoxyamino)butanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)CNC(=O)[C@@H](CCc2ccccc2)NOCc2ccncc2)cc1
InChIInChI=1S/C26H30N6O3/c27-25(28)22-9-6-20(7-10-22)16-30-24(33)17-31-26(34)23(11-8-19-4-2-1-3-5-19)32-35-18-21-12-14-29-15-13-21/h1-7,9-10,12-15,23,32H,8,11,16-18H2,(H3,27,28)(H,30,33)(H,31,34)/t23-/m1/s1
InChIKeyGBOFBVWUBLASDF-HSZRJFAPSA-N
XLogP1.82
TPSA142.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 51.82
H-Bond Donors ≤ 55
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(benzylsulfanylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-pyridin-3-ylbutanamide
CID 143015774
2-(benzylsulfanylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-(4-hydroxyphenyl)pentanamide
CID 143015804
2-[4-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]sulfamoylmethyl]phenyl]acetic acid
CID 58834153
(2R)-2-(benzylsulfonylamino)-N-[(2R)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-pyridin-4-ylbutan-2-yl]-4-phenylbutanamide
CID 24995153
(2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-2-[(1-hydroxypyridin-1-ium-4-yl)methylsulfonylamino]-4-phenylbutanamide
CID 58834149
4-[1-[(4-carbamimidoylphenyl)methylamino]-2-oxo-2-[[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]amino]ethyl]benzoic acid;hydrochloride
CID 70089953
(4S)-4-amino-5-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 73350148
2-(benzylsulfonylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-hydroxypropanamide
CID 21145397
tert-butyl N-[(5R)-5-(benzylsulfonylamino)-6-[[(2R)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-pyridin-4-ylbutan-2-yl]amino]-6-oxohexyl]carbamate
CID 24995156
2-acetamido-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 70335688
(2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[2-(4-hydroxyphenyl)ethylamino]-4-phenylbutanamide
CID 151420769
2-(benzylsulfanylamino)-N-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-4-phenylbutanamide;methanimidamide
CID 143015781

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-phenyl-2-(pyridin-4-ylmethoxyamino)butanamide?
The IUPAC name of (2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-phenyl-2-(pyridin-4-ylmethoxyamino)butanamide (CID 88877728) is (2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-phenyl-2-(pyridin-4-ylmethoxyamino)butanamide.
What is the SMILES notation for (2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-phenyl-2-(pyridin-4-ylmethoxyamino)butanamide?
The canonical SMILES for (2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-phenyl-2-(pyridin-4-ylmethoxyamino)butanamide is [H]/N=C(\N)c1ccc(CNC(=O)CNC(=O)[C@@H](CCc2ccccc2)NOCc2ccncc2)cc1.
What is the InChIKey of (2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-phenyl-2-(pyridin-4-ylmethoxyamino)butanamide?
The InChIKey is GBOFBVWUBLASDF-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H30N6O3/c27-25(28)22-9-6-20(7-10-22)16-30-24(33)17-31-26(34)23(11-8-19-4-2-1-3-5-19)32-35-18-21-12-14-29-15-13-21/h1-7,9-10,12-15,23,32H,8,11,16-18H2,(H3,27,28)(H,30,33)(H,31,34)/t23-/m1/s1.
What are the key properties of (2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-phenyl-2-(pyridin-4-ylmethoxyamino)butanamide?
(2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-phenyl-2-(pyridin-4-ylmethoxyamino)butanamide has a molecular weight of 474.57 g/mol, XLogP of 1.82, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-phenyl-2-(pyridin-4-ylmethoxyamino)butanamide is sourced from PubChem (CID 88877728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).