4-[1-[(4-carbamimidoylphenyl)methylamino]-2-oxo-2-[[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]amino]ethyl]benzoic acid;hydrochloride

C25H27ClN6O4 — CID 70089953

IUPAC4-[1-[(4-carbamimidoylphenyl)methylamino]-2-oxo-2-[[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]amino]ethyl]benzoic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CNC(C(=O)NCC(=O)NCc2ccncc2)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C25H26N6O4.ClH/c26-23(27)19-3-1-16(2-4-19)14-30-22(18-5-7-20(8-6-18)25(34)35)24(33)31-15-21(32)29-13-17-9-11-28-12-10-17;/h1-12,22,30H,13-15H2,(H3,26,27)(H,29,32)(H,31,33)(H,34,35);1H
InChIKeyNWMSQIAXKAXWPO-UHFFFAOYSA-N
MW510.98 g/mol
LogP1.75
Rot. Bonds11

About 4-[1-[(4-carbamimidoylphenyl)methylamino]-2-oxo-2-[[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]amino]ethyl]benzoic acid;hydrochloride

4-[1-[(4-carbamimidoylphenyl)methylamino]-2-oxo-2-[[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]amino]ethyl]benzoic acid;hydrochloride (PubChem CID 70089953) has the molecular formula C25H27ClN6O4 and a molecular weight of 510.98 g/mol. Its IUPAC name is 4-[1-[(4-carbamimidoylphenyl)methylamino]-2-oxo-2-[[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]amino]ethyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[1-[(4-carbamimidoylphenyl)methylamino]-2-oxo-2-[[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]amino]ethyl]benzoic acid;hydrochloride
PubChem CID70089953
Molecular FormulaC25H27ClN6O4
Molecular Weight510.98 g/mol
Exact Mass510.18
IUPAC Name4-[1-[(4-carbamimidoylphenyl)methylamino]-2-oxo-2-[[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]amino]ethyl]benzoic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CNC(C(=O)NCC(=O)NCc2ccncc2)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C25H26N6O4.ClH/c26-23(27)19-3-1-16(2-4-19)14-30-22(18-5-7-20(8-6-18)25(34)35)24(33)31-15-21(32)29-13-17-9-11-28-12-10-17;/h1-12,22,30H,13-15H2,(H3,26,27)(H,29,32)(H,31,33)(H,34,35);1H
InChIKeyNWMSQIAXKAXWPO-UHFFFAOYSA-N
XLogP1.75
TPSA170.29 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.98
LogP ≤ 51.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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-[1-[(4-methanehydrazonoylphenyl)methylamino]-2-oxo-2-[[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]amino]ethyl]benzoic acid
CID 70089951
(2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-phenyl-2-(pyridin-4-ylmethoxyamino)butanamide
CID 88877728
(4S)-4-amino-5-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 73350148
2-acetamido-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 70335688
2-[[(1R)-2-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]amino]acetic acid
CID 149069071
2-(benzylsulfanylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-pyridin-3-ylbutanamide
CID 143015774
N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
2-(benzylsulfonylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-hydroxypropanamide
CID 21145397
2-amino-N-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]acetamide
CID 60848280
2-(benzylsulfanylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-(4-hydroxyphenyl)pentanamide
CID 143015804
(2R)-2-(benzylsulfonylamino)-N-[(2R)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-pyridin-4-ylbutan-2-yl]-4-phenylbutanamide
CID 24995153
2-[4-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]sulfamoylmethyl]phenyl]acetic acid
CID 58834153

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-carbamimidoylphenyl)methylamino]-2-oxo-2-[[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]amino]ethyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[1-[(4-carbamimidoylphenyl)methylamino]-2-oxo-2-[[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]amino]ethyl]benzoic acid;hydrochloride (CID 70089953) is 4-[1-[(4-carbamimidoylphenyl)methylamino]-2-oxo-2-[[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]amino]ethyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[1-[(4-carbamimidoylphenyl)methylamino]-2-oxo-2-[[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]amino]ethyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[1-[(4-carbamimidoylphenyl)methylamino]-2-oxo-2-[[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]amino]ethyl]benzoic acid;hydrochloride is Cl.[H]/N=C(\N)c1ccc(CNC(C(=O)NCC(=O)NCc2ccncc2)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[1-[(4-carbamimidoylphenyl)methylamino]-2-oxo-2-[[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]amino]ethyl]benzoic acid;hydrochloride?
The InChIKey is NWMSQIAXKAXWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O4.ClH/c26-23(27)19-3-1-16(2-4-19)14-30-22(18-5-7-20(8-6-18)25(34)35)24(33)31-15-21(32)29-13-17-9-11-28-12-10-17;/h1-12,22,30H,13-15H2,(H3,26,27)(H,29,32)(H,31,33)(H,34,35);1H.
What are the key properties of 4-[1-[(4-carbamimidoylphenyl)methylamino]-2-oxo-2-[[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]amino]ethyl]benzoic acid;hydrochloride?
4-[1-[(4-carbamimidoylphenyl)methylamino]-2-oxo-2-[[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]amino]ethyl]benzoic acid;hydrochloride has a molecular weight of 510.98 g/mol, XLogP of 1.75, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-carbamimidoylphenyl)methylamino]-2-oxo-2-[[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]amino]ethyl]benzoic acid;hydrochloride is sourced from PubChem (CID 70089953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).