12-phenyl-2-[[6-[[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]dodecanoic acid;hydrochloride

C39H46ClN5O4S2 — CID 70655044

IUPAC12-phenyl-2-[[6-[[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]dodecanoic acid;hydrochloride
SMILESCl.O=C(O)C(CCCCCCCCCCc1ccccc1)Nc1cccc(CN(Cc2ccc(-c3nccs3)cc2)S(=O)(=O)c2ccccn2)n1
InChIInChI=1S/C39H45N5O4S2.ClH/c45-39(46)35(19-11-6-4-2-1-3-5-8-15-31-16-9-7-10-17-31)43-36-20-14-18-34(42-36)30-44(50(47,48)37-21-12-13-26-40-37)29-32-22-24-33(25-23-32)38-41-27-28-49-38;/h7,9-10,12-14,16-18,20-28,35H,1-6,8,11,15,19,29-30H2,(H,42,43)(H,45,46);1H
InChIKeyLLFQVPLUELGKDF-UHFFFAOYSA-N
MW748.42 g/mol
LogP9.03
Rot. Bonds21

About 12-phenyl-2-[[6-[[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]dodecanoic acid;hydrochloride

12-phenyl-2-[[6-[[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]dodecanoic acid;hydrochloride (PubChem CID 70655044) has the molecular formula C39H46ClN5O4S2 and a molecular weight of 748.42 g/mol. Its IUPAC name is 12-phenyl-2-[[6-[[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]dodecanoic acid;hydrochloride.

Molecular Properties

Compound Name12-phenyl-2-[[6-[[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]dodecanoic acid;hydrochloride
PubChem CID70655044
Molecular FormulaC39H46ClN5O4S2
Molecular Weight748.42 g/mol
Exact Mass747.27
IUPAC Name12-phenyl-2-[[6-[[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]dodecanoic acid;hydrochloride
SMILESCl.O=C(O)C(CCCCCCCCCCc1ccccc1)Nc1cccc(CN(Cc2ccc(-c3nccs3)cc2)S(=O)(=O)c2ccccn2)n1
InChIInChI=1S/C39H45N5O4S2.ClH/c45-39(46)35(19-11-6-4-2-1-3-5-8-15-31-16-9-7-10-17-31)43-36-20-14-18-34(42-36)30-44(50(47,48)37-21-12-13-26-40-37)29-32-22-24-33(25-23-32)38-41-27-28-49-38;/h7,9-10,12-14,16-18,20-28,35H,1-6,8,11,15,19,29-30H2,(H,42,43)(H,45,46);1H
InChIKeyLLFQVPLUELGKDF-UHFFFAOYSA-N
XLogP9.03
TPSA125.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.42
LogP ≤ 59.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 12-phenyl-2-[[6-[[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]dodecanoic acid;hydrochloride?
The IUPAC name of 12-phenyl-2-[[6-[[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]dodecanoic acid;hydrochloride (CID 70655044) is 12-phenyl-2-[[6-[[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]dodecanoic acid;hydrochloride.
What is the SMILES notation for 12-phenyl-2-[[6-[[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]dodecanoic acid;hydrochloride?
The canonical SMILES for 12-phenyl-2-[[6-[[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]dodecanoic acid;hydrochloride is Cl.O=C(O)C(CCCCCCCCCCc1ccccc1)Nc1cccc(CN(Cc2ccc(-c3nccs3)cc2)S(=O)(=O)c2ccccn2)n1.
What is the InChIKey of 12-phenyl-2-[[6-[[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]dodecanoic acid;hydrochloride?
The InChIKey is LLFQVPLUELGKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N5O4S2.ClH/c45-39(46)35(19-11-6-4-2-1-3-5-8-15-31-16-9-7-10-17-31)43-36-20-14-18-34(42-36)30-44(50(47,48)37-21-12-13-26-40-37)29-32-22-24-33(25-23-32)38-41-27-28-49-38;/h7,9-10,12-14,16-18,20-28,35H,1-6,8,11,15,19,29-30H2,(H,42,43)(H,45,46);1H.
What are the key properties of 12-phenyl-2-[[6-[[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]dodecanoic acid;hydrochloride?
12-phenyl-2-[[6-[[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]dodecanoic acid;hydrochloride has a molecular weight of 748.42 g/mol, XLogP of 9.03, 21 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-phenyl-2-[[6-[[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]dodecanoic acid;hydrochloride is sourced from PubChem (CID 70655044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).