3-[[(3-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine

C29H26N4O5 — CID 139146525

IUPAC3-[[(3-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine
SMILESC(=C/c1ccncc1)\c1ccncc1.CN(C(=O)N(C)c1cccc(C(=O)O)c1)c1cccc(C(=O)O)c1
InChIInChI=1S/C17H16N2O5.C12H10N2/c1-18(13-7-3-5-11(9-13)15(20)21)17(24)19(2)14-8-4-6-12(10-14)16(22)23;1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h3-10H,1-2H3,(H,20,21)(H,22,23);1-10H/b;2-1+
InChIKeyBOFJOMPZTVDMHM-WLHGVMLRSA-N
MW510.55 g/mol
LogP5.42
Rot. Bonds6

About 3-[[(3-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine

3-[[(3-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine (PubChem CID 139146525) has the molecular formula C29H26N4O5 and a molecular weight of 510.55 g/mol. Its IUPAC name is 3-[[(3-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine.

Molecular Properties

Compound Name3-[[(3-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine
PubChem CID139146525
Molecular FormulaC29H26N4O5
Molecular Weight510.55 g/mol
Exact Mass510.19
IUPAC Name3-[[(3-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine
SMILESC(=C/c1ccncc1)\c1ccncc1.CN(C(=O)N(C)c1cccc(C(=O)O)c1)c1cccc(C(=O)O)c1
InChIInChI=1S/C17H16N2O5.C12H10N2/c1-18(13-7-3-5-11(9-13)15(20)21)17(24)19(2)14-8-4-6-12(10-14)16(22)23;1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h3-10H,1-2H3,(H,20,21)(H,22,23);1-10H/b;2-1+
InChIKeyBOFJOMPZTVDMHM-WLHGVMLRSA-N
XLogP5.42
TPSA123.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.55
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine?
The IUPAC name of 3-[[(3-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine (CID 139146525) is 3-[[(3-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine.
What is the SMILES notation for 3-[[(3-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine?
The canonical SMILES for 3-[[(3-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine is C(=C/c1ccncc1)\c1ccncc1.CN(C(=O)N(C)c1cccc(C(=O)O)c1)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(3-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine?
The InChIKey is BOFJOMPZTVDMHM-WLHGVMLRSA-N. The full InChI is InChI=1S/C17H16N2O5.C12H10N2/c1-18(13-7-3-5-11(9-13)15(20)21)17(24)19(2)14-8-4-6-12(10-14)16(22)23;1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h3-10H,1-2H3,(H,20,21)(H,22,23);1-10H/b;2-1+.
What are the key properties of 3-[[(3-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine?
3-[[(3-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine has a molecular weight of 510.55 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine is sourced from PubChem (CID 139146525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).