2-[3-amino-5-[(2S,4R)-6-carbamimidoyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]phenyl]benzoic acid

C29H26N4O2 — CID 72725807

IUPAC2-[3-amino-5-[(2S,4R)-6-carbamimidoyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]phenyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc2c(c1)[C@@H](c1ccccc1)C[C@@H](c1cc(N)cc(-c3ccccc3C(=O)O)c1)N2
InChIInChI=1S/C29H26N4O2/c30-21-13-19(22-8-4-5-9-23(22)29(34)35)12-20(14-21)27-16-24(17-6-2-1-3-7-17)25-15-18(28(31)32)10-11-26(25)33-27/h1-15,24,27,33H,16,30H2,(H3,31,32)(H,34,35)/t24-,27+/m1/s1
InChIKeyXUJJWQQLMFLJKO-SQHAQQRYSA-N
MW462.55 g/mol
LogP5.61
Rot. Bonds5

About 2-[3-amino-5-[(2S,4R)-6-carbamimidoyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]phenyl]benzoic acid

2-[3-amino-5-[(2S,4R)-6-carbamimidoyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]phenyl]benzoic acid (PubChem CID 72725807) has the molecular formula C29H26N4O2 and a molecular weight of 462.55 g/mol. Its IUPAC name is 2-[3-amino-5-[(2S,4R)-6-carbamimidoyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[3-amino-5-[(2S,4R)-6-carbamimidoyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]phenyl]benzoic acid
PubChem CID72725807
Molecular FormulaC29H26N4O2
Molecular Weight462.55 g/mol
Exact Mass462.21
IUPAC Name2-[3-amino-5-[(2S,4R)-6-carbamimidoyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]phenyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc2c(c1)[C@@H](c1ccccc1)C[C@@H](c1cc(N)cc(-c3ccccc3C(=O)O)c1)N2
InChIInChI=1S/C29H26N4O2/c30-21-13-19(22-8-4-5-9-23(22)29(34)35)12-20(14-21)27-16-24(17-6-2-1-3-7-17)25-15-18(28(31)32)10-11-26(25)33-27/h1-15,24,27,33H,16,30H2,(H3,31,32)(H,34,35)/t24-,27+/m1/s1
InChIKeyXUJJWQQLMFLJKO-SQHAQQRYSA-N
XLogP5.61
TPSA125.22 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 55.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-5-[(2S,4R)-6-carbamimidoyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]phenyl]benzoic acid?
The IUPAC name of 2-[3-amino-5-[(2S,4R)-6-carbamimidoyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]phenyl]benzoic acid (CID 72725807) is 2-[3-amino-5-[(2S,4R)-6-carbamimidoyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 2-[3-amino-5-[(2S,4R)-6-carbamimidoyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]phenyl]benzoic acid?
The canonical SMILES for 2-[3-amino-5-[(2S,4R)-6-carbamimidoyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]phenyl]benzoic acid is [H]/N=C(\N)c1ccc2c(c1)[C@@H](c1ccccc1)C[C@@H](c1cc(N)cc(-c3ccccc3C(=O)O)c1)N2.
What is the InChIKey of 2-[3-amino-5-[(2S,4R)-6-carbamimidoyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]phenyl]benzoic acid?
The InChIKey is XUJJWQQLMFLJKO-SQHAQQRYSA-N. The full InChI is InChI=1S/C29H26N4O2/c30-21-13-19(22-8-4-5-9-23(22)29(34)35)12-20(14-21)27-16-24(17-6-2-1-3-7-17)25-15-18(28(31)32)10-11-26(25)33-27/h1-15,24,27,33H,16,30H2,(H3,31,32)(H,34,35)/t24-,27+/m1/s1.
What are the key properties of 2-[3-amino-5-[(2S,4R)-6-carbamimidoyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]phenyl]benzoic acid?
2-[3-amino-5-[(2S,4R)-6-carbamimidoyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]phenyl]benzoic acid has a molecular weight of 462.55 g/mol, XLogP of 5.61, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-5-[(2S,4R)-6-carbamimidoyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 72725807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).