5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[[(1E,3E)-4-carboxy-1-(methylideneamino)penta-1,3-dien-2-yl]-(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylic acid

C43H40N10O12 — CID 156573060

IUPAC5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[[(1E,3E)-4-carboxy-1-(methylideneamino)penta-1,3-dien-2-yl]-(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylic acid
SMILESC=N/C=C(\C=C(/C)C(=O)O)N(CCN(CCN(CCN(c1cncc(C(=O)O)c1)c1cncc(C(=O)O)c1)c1cncc(C(=O)O)c1)c1cncc(C(=O)O)c1)c1cncc(C(=O)O)c1
InChIInChI=1S/C43H40N10O12/c1-26(38(54)55)9-34(20-44-2)52(35-12-29(41(60)61)17-47-23-35)7-5-50(32-10-27(39(56)57)15-45-21-32)3-4-51(33-11-28(40(58)59)16-46-22-33)6-8-53(36-13-30(42(62)63)18-48-24-36)37-14-31(43(64)65)19-49-25-37/h9-25H,2-8H2,1H3,(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/b26-9+,34-20+
InChIKeyWHNDSMCZIGIFCC-CCXJGJCBSA-N
MW888.85 g/mol
LogP4.38
Rot. Bonds23

About 5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[[(1E,3E)-4-carboxy-1-(methylideneamino)penta-1,3-dien-2-yl]-(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylic acid

5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[[(1E,3E)-4-carboxy-1-(methylideneamino)penta-1,3-dien-2-yl]-(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylic acid (PubChem CID 156573060) has the molecular formula C43H40N10O12 and a molecular weight of 888.85 g/mol. Its IUPAC name is 5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[[(1E,3E)-4-carboxy-1-(methylideneamino)penta-1,3-dien-2-yl]-(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[[(1E,3E)-4-carboxy-1-(methylideneamino)penta-1,3-dien-2-yl]-(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylic acid
PubChem CID156573060
Molecular FormulaC43H40N10O12
Molecular Weight888.85 g/mol
Exact Mass888.28
IUPAC Name5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[[(1E,3E)-4-carboxy-1-(methylideneamino)penta-1,3-dien-2-yl]-(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylic acid
SMILESC=N/C=C(\C=C(/C)C(=O)O)N(CCN(CCN(CCN(c1cncc(C(=O)O)c1)c1cncc(C(=O)O)c1)c1cncc(C(=O)O)c1)c1cncc(C(=O)O)c1)c1cncc(C(=O)O)c1
InChIInChI=1S/C43H40N10O12/c1-26(38(54)55)9-34(20-44-2)52(35-12-29(41(60)61)17-47-23-35)7-5-50(32-10-27(39(56)57)15-45-21-32)3-4-51(33-11-28(40(58)59)16-46-22-33)6-8-53(36-13-30(42(62)63)18-48-24-36)37-14-31(43(64)65)19-49-25-37/h9-25H,2-8H2,1H3,(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/b26-9+,34-20+
InChIKeyWHNDSMCZIGIFCC-CCXJGJCBSA-N
XLogP4.38
TPSA313.57 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.85
LogP ≤ 54.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[[(1E,3E)-4-carboxy-1-(methylideneamino)penta-1,3-dien-2-yl]-(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[[(1E,3E)-4-carboxy-1-(methylideneamino)penta-1,3-dien-2-yl]-(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylic acid (CID 156573060) is 5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[[(1E,3E)-4-carboxy-1-(methylideneamino)penta-1,3-dien-2-yl]-(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[[(1E,3E)-4-carboxy-1-(methylideneamino)penta-1,3-dien-2-yl]-(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[[(1E,3E)-4-carboxy-1-(methylideneamino)penta-1,3-dien-2-yl]-(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylic acid is C=N/C=C(\C=C(/C)C(=O)O)N(CCN(CCN(CCN(c1cncc(C(=O)O)c1)c1cncc(C(=O)O)c1)c1cncc(C(=O)O)c1)c1cncc(C(=O)O)c1)c1cncc(C(=O)O)c1.
What is the InChIKey of 5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[[(1E,3E)-4-carboxy-1-(methylideneamino)penta-1,3-dien-2-yl]-(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylic acid?
The InChIKey is WHNDSMCZIGIFCC-CCXJGJCBSA-N. The full InChI is InChI=1S/C43H40N10O12/c1-26(38(54)55)9-34(20-44-2)52(35-12-29(41(60)61)17-47-23-35)7-5-50(32-10-27(39(56)57)15-45-21-32)3-4-51(33-11-28(40(58)59)16-46-22-33)6-8-53(36-13-30(42(62)63)18-48-24-36)37-14-31(43(64)65)19-49-25-37/h9-25H,2-8H2,1H3,(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/b26-9+,34-20+.
What are the key properties of 5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[[(1E,3E)-4-carboxy-1-(methylideneamino)penta-1,3-dien-2-yl]-(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylic acid?
5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[[(1E,3E)-4-carboxy-1-(methylideneamino)penta-1,3-dien-2-yl]-(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylic acid has a molecular weight of 888.85 g/mol, XLogP of 4.38, 23 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[[(1E,3E)-4-carboxy-1-(methylideneamino)penta-1,3-dien-2-yl]-(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 156573060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).