2-[[6-[[5-phenylpentyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride

C24H29ClN4O4S — CID 155550015

IUPAC2-[[6-[[5-phenylpentyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
SMILESCl.O=C(O)CNc1cccc(CN(CCCCCc2ccccc2)S(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C24H28N4O4S.ClH/c29-24(30)18-26-23-14-7-12-21(27-23)19-28(33(31,32)22-13-8-15-25-17-22)16-6-2-5-11-20-9-3-1-4-10-20;/h1,3-4,7-10,12-15,17H,2,5-6,11,16,18-19H2,(H,26,27)(H,29,30);1H
InChIKeyQQJZPADQYZVVOQ-UHFFFAOYSA-N
MW505.04 g/mol
LogP4.00
Rot. Bonds13

About 2-[[6-[[5-phenylpentyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride

2-[[6-[[5-phenylpentyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride (PubChem CID 155550015) has the molecular formula C24H29ClN4O4S and a molecular weight of 505.04 g/mol. Its IUPAC name is 2-[[6-[[5-phenylpentyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[[6-[[5-phenylpentyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
PubChem CID155550015
Molecular FormulaC24H29ClN4O4S
Molecular Weight505.04 g/mol
Exact Mass504.16
IUPAC Name2-[[6-[[5-phenylpentyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
SMILESCl.O=C(O)CNc1cccc(CN(CCCCCc2ccccc2)S(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C24H28N4O4S.ClH/c29-24(30)18-26-23-14-7-12-21(27-23)19-28(33(31,32)22-13-8-15-25-17-22)16-6-2-5-11-20-9-3-1-4-10-20;/h1,3-4,7-10,12-15,17H,2,5-6,11,16,18-19H2,(H,26,27)(H,29,30);1H
InChIKeyQQJZPADQYZVVOQ-UHFFFAOYSA-N
XLogP4.00
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.04
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[5-phenylpentyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
The IUPAC name of 2-[[6-[[5-phenylpentyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride (CID 155550015) is 2-[[6-[[5-phenylpentyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[[6-[[5-phenylpentyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
The canonical SMILES for 2-[[6-[[5-phenylpentyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride is Cl.O=C(O)CNc1cccc(CN(CCCCCc2ccccc2)S(=O)(=O)c2cccnc2)n1.
What is the InChIKey of 2-[[6-[[5-phenylpentyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
The InChIKey is QQJZPADQYZVVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S.ClH/c29-24(30)18-26-23-14-7-12-21(27-23)19-28(33(31,32)22-13-8-15-25-17-22)16-6-2-5-11-20-9-3-1-4-10-20;/h1,3-4,7-10,12-15,17H,2,5-6,11,16,18-19H2,(H,26,27)(H,29,30);1H.
What are the key properties of 2-[[6-[[5-phenylpentyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
2-[[6-[[5-phenylpentyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride has a molecular weight of 505.04 g/mol, XLogP of 4.00, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[5-phenylpentyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride is sourced from PubChem (CID 155550015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).