5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(6-carboxycyclohepta-1,3,4,6-tetraen-1-yl)amino]ethyl]amino]pyridine-3-carboxylic acid

C44H37N9O12 — CID 134557678

IUPAC5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(6-carboxycyclohepta-1,3,4,6-tetraen-1-yl)amino]ethyl]amino]pyridine-3-carboxylic acid
SMILESO=C(O)C1=CC(N(CCN(CCN(c2cncc(C(=O)O)c2)c2cncc(C(=O)O)c2)c2cncc(C(=O)O)c2)CCN(c2cncc(C(=O)O)c2)c2cncc(C(=O)O)c2)=CC=C=C1
InChIInChI=1S/C44H37N9O12/c54-39(55)27-3-1-2-4-33(11-27)50(7-9-52(35-13-29(41(58)59)18-46-23-35)36-14-30(42(60)61)19-47-24-36)5-6-51(34-12-28(40(56)57)17-45-22-34)8-10-53(37-15-31(43(62)63)20-48-25-37)38-16-32(44(64)65)21-49-26-38/h2-4,11-26H,5-10H2,(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)
InChIKeyDHXYHCGLBYCOMZ-UHFFFAOYSA-N
MW883.83 g/mol
LogP4.56
Rot. Bonds21

About 5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(6-carboxycyclohepta-1,3,4,6-tetraen-1-yl)amino]ethyl]amino]pyridine-3-carboxylic acid

5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(6-carboxycyclohepta-1,3,4,6-tetraen-1-yl)amino]ethyl]amino]pyridine-3-carboxylic acid (PubChem CID 134557678) has the molecular formula C44H37N9O12 and a molecular weight of 883.83 g/mol. Its IUPAC name is 5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(6-carboxycyclohepta-1,3,4,6-tetraen-1-yl)amino]ethyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(6-carboxycyclohepta-1,3,4,6-tetraen-1-yl)amino]ethyl]amino]pyridine-3-carboxylic acid
PubChem CID134557678
Molecular FormulaC44H37N9O12
Molecular Weight883.83 g/mol
Exact Mass883.26
IUPAC Name5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(6-carboxycyclohepta-1,3,4,6-tetraen-1-yl)amino]ethyl]amino]pyridine-3-carboxylic acid
SMILESO=C(O)C1=CC(N(CCN(CCN(c2cncc(C(=O)O)c2)c2cncc(C(=O)O)c2)c2cncc(C(=O)O)c2)CCN(c2cncc(C(=O)O)c2)c2cncc(C(=O)O)c2)=CC=C=C1
InChIInChI=1S/C44H37N9O12/c54-39(55)27-3-1-2-4-33(11-27)50(7-9-52(35-13-29(41(58)59)18-46-23-35)36-14-30(42(60)61)19-47-24-36)5-6-51(34-12-28(40(56)57)17-45-22-34)8-10-53(37-15-31(43(62)63)20-48-25-37)38-16-32(44(64)65)21-49-26-38/h2-4,11-26H,5-10H2,(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)
InChIKeyDHXYHCGLBYCOMZ-UHFFFAOYSA-N
XLogP4.56
TPSA301.21 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.83
LogP ≤ 54.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(6-carboxycyclohepta-1,3,4,6-tetraen-1-yl)amino]ethyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(6-carboxycyclohepta-1,3,4,6-tetraen-1-yl)amino]ethyl]amino]pyridine-3-carboxylic acid (CID 134557678) is 5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(6-carboxycyclohepta-1,3,4,6-tetraen-1-yl)amino]ethyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(6-carboxycyclohepta-1,3,4,6-tetraen-1-yl)amino]ethyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(6-carboxycyclohepta-1,3,4,6-tetraen-1-yl)amino]ethyl]amino]pyridine-3-carboxylic acid is O=C(O)C1=CC(N(CCN(CCN(c2cncc(C(=O)O)c2)c2cncc(C(=O)O)c2)c2cncc(C(=O)O)c2)CCN(c2cncc(C(=O)O)c2)c2cncc(C(=O)O)c2)=CC=C=C1.
What is the InChIKey of 5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(6-carboxycyclohepta-1,3,4,6-tetraen-1-yl)amino]ethyl]amino]pyridine-3-carboxylic acid?
The InChIKey is DHXYHCGLBYCOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37N9O12/c54-39(55)27-3-1-2-4-33(11-27)50(7-9-52(35-13-29(41(58)59)18-46-23-35)36-14-30(42(60)61)19-47-24-36)5-6-51(34-12-28(40(56)57)17-45-22-34)8-10-53(37-15-31(43(62)63)20-48-25-37)38-16-32(44(64)65)21-49-26-38/h2-4,11-26H,5-10H2,(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65).
What are the key properties of 5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(6-carboxycyclohepta-1,3,4,6-tetraen-1-yl)amino]ethyl]amino]pyridine-3-carboxylic acid?
5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(6-carboxycyclohepta-1,3,4,6-tetraen-1-yl)amino]ethyl]amino]pyridine-3-carboxylic acid has a molecular weight of 883.83 g/mol, XLogP of 4.56, 21 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(6-carboxycyclohepta-1,3,4,6-tetraen-1-yl)amino]ethyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 134557678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).