2-[[2-[bis[(4-carboxy-2-pyridinyl)methyl]amino]ethyl-[[6-[5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]amino]methyl]pyridine-4-carboxylic acid

C39H35N7O7S — CID 155601174

IUPAC2-[[2-[bis[(4-carboxy-2-pyridinyl)methyl]amino]ethyl-[[6-[5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]amino]methyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(CN(CCN(Cc2cc(C(=O)O)ccn2)Cc2cccc(-c3ncc(-c4ccc(CO)cc4)s3)n2)Cc2cc(C(=O)O)ccn2)c1
InChIInChI=1S/C39H35N7O7S/c47-24-25-4-6-26(7-5-25)35-19-43-36(54-35)34-3-1-2-30(44-34)20-45(21-31-16-27(37(48)49)8-11-40-31)14-15-46(22-32-17-28(38(50)51)9-12-41-32)23-33-18-29(39(52)53)10-13-42-33/h1-13,16-19,47H,14-15,20-24H2,(H,48,49)(H,50,51)(H,52,53)
InChIKeyNBNSBXHYYKUMPR-UHFFFAOYSA-N
MW745.82 g/mol
LogP5.35
Rot. Bonds17

About 2-[[2-[bis[(4-carboxy-2-pyridinyl)methyl]amino]ethyl-[[6-[5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]amino]methyl]pyridine-4-carboxylic acid

2-[[2-[bis[(4-carboxy-2-pyridinyl)methyl]amino]ethyl-[[6-[5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]amino]methyl]pyridine-4-carboxylic acid (PubChem CID 155601174) has the molecular formula C39H35N7O7S and a molecular weight of 745.82 g/mol. Its IUPAC name is 2-[[2-[bis[(4-carboxy-2-pyridinyl)methyl]amino]ethyl-[[6-[5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]amino]methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[bis[(4-carboxy-2-pyridinyl)methyl]amino]ethyl-[[6-[5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]amino]methyl]pyridine-4-carboxylic acid
PubChem CID155601174
Molecular FormulaC39H35N7O7S
Molecular Weight745.82 g/mol
Exact Mass745.23
IUPAC Name2-[[2-[bis[(4-carboxy-2-pyridinyl)methyl]amino]ethyl-[[6-[5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]amino]methyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(CN(CCN(Cc2cc(C(=O)O)ccn2)Cc2cccc(-c3ncc(-c4ccc(CO)cc4)s3)n2)Cc2cc(C(=O)O)ccn2)c1
InChIInChI=1S/C39H35N7O7S/c47-24-25-4-6-26(7-5-25)35-19-43-36(54-35)34-3-1-2-30(44-34)20-45(21-31-16-27(37(48)49)8-11-40-31)14-15-46(22-32-17-28(38(50)51)9-12-41-32)23-33-18-29(39(52)53)10-13-42-33/h1-13,16-19,47H,14-15,20-24H2,(H,48,49)(H,50,51)(H,52,53)
InChIKeyNBNSBXHYYKUMPR-UHFFFAOYSA-N
XLogP5.35
TPSA203.06 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500745.82
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 2-[[2-[bis[(4-carboxy-2-pyridinyl)methyl]amino]ethyl-[[6-[5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]amino]methyl]pyridine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis[(4-carboxy-2-pyridinyl)methyl]amino]ethyl-[[6-[5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]amino]methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[2-[bis[(4-carboxy-2-pyridinyl)methyl]amino]ethyl-[[6-[5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]amino]methyl]pyridine-4-carboxylic acid (CID 155601174) is 2-[[2-[bis[(4-carboxy-2-pyridinyl)methyl]amino]ethyl-[[6-[5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]amino]methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[2-[bis[(4-carboxy-2-pyridinyl)methyl]amino]ethyl-[[6-[5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]amino]methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[2-[bis[(4-carboxy-2-pyridinyl)methyl]amino]ethyl-[[6-[5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]amino]methyl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(CN(CCN(Cc2cc(C(=O)O)ccn2)Cc2cccc(-c3ncc(-c4ccc(CO)cc4)s3)n2)Cc2cc(C(=O)O)ccn2)c1.
What is the InChIKey of 2-[[2-[bis[(4-carboxy-2-pyridinyl)methyl]amino]ethyl-[[6-[5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]amino]methyl]pyridine-4-carboxylic acid?
The InChIKey is NBNSBXHYYKUMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35N7O7S/c47-24-25-4-6-26(7-5-25)35-19-43-36(54-35)34-3-1-2-30(44-34)20-45(21-31-16-27(37(48)49)8-11-40-31)14-15-46(22-32-17-28(38(50)51)9-12-41-32)23-33-18-29(39(52)53)10-13-42-33/h1-13,16-19,47H,14-15,20-24H2,(H,48,49)(H,50,51)(H,52,53).
What are the key properties of 2-[[2-[bis[(4-carboxy-2-pyridinyl)methyl]amino]ethyl-[[6-[5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]amino]methyl]pyridine-4-carboxylic acid?
2-[[2-[bis[(4-carboxy-2-pyridinyl)methyl]amino]ethyl-[[6-[5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]amino]methyl]pyridine-4-carboxylic acid has a molecular weight of 745.82 g/mol, XLogP of 5.35, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[bis[(4-carboxy-2-pyridinyl)methyl]amino]ethyl-[[6-[5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]amino]methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 155601174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).