2-[6-[[4-[N'-(pyridin-3-ylmethyl)carbamimidoyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid

C26H26N4O3 — CID 70078790

IUPAC2-[6-[[4-[N'-(pyridin-3-ylmethyl)carbamimidoyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
SMILESN/C(=N\Cc1cccnc1)c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC(=O)O)C3)cc1
InChIInChI=1S/C26H26N4O3/c27-25(29-16-18-2-1-11-28-15-18)19-5-7-20(8-6-19)26(33)30-23-10-9-21-12-17(13-24(31)32)3-4-22(21)14-23/h1-2,5-11,14-15,17H,3-4,12-13,16H2,(H2,27,29)(H,30,33)(H,31,32)
InChIKeyDSMLAYUXVISYAI-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.82
Rot. Bonds7

About 2-[6-[[4-[N'-(pyridin-3-ylmethyl)carbamimidoyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid

2-[6-[[4-[N'-(pyridin-3-ylmethyl)carbamimidoyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid (PubChem CID 70078790) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-[6-[[4-[N'-(pyridin-3-ylmethyl)carbamimidoyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[4-[N'-(pyridin-3-ylmethyl)carbamimidoyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
PubChem CID70078790
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name2-[6-[[4-[N'-(pyridin-3-ylmethyl)carbamimidoyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
SMILESN/C(=N\Cc1cccnc1)c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC(=O)O)C3)cc1
InChIInChI=1S/C26H26N4O3/c27-25(29-16-18-2-1-11-28-15-18)19-5-7-20(8-6-19)26(33)30-23-10-9-21-12-17(13-24(31)32)3-4-22(21)14-23/h1-2,5-11,14-15,17H,3-4,12-13,16H2,(H2,27,29)(H,30,33)(H,31,32)
InChIKeyDSMLAYUXVISYAI-UHFFFAOYSA-N
XLogP3.82
TPSA117.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[[4-[N'-(pyridin-2-ylmethyl)carbamimidoyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 70078038
2-[7-[[4-[N'-(pyridin-2-ylmethyl)carbamimidoyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid;dihydrochloride
CID 70077336
2-[7-[[4-(N'-propylcarbamimidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 10786753
2-[6-[[4-[(4-methylpiperazin-1-yl)iminomethyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 70090907
pyridin-3-ylmethyl 2-[7-(hydroxycarbamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 148844189
2-[7-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 19048788
6-(carboxymethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 22118655
2-[6-[[4-(4-methylpiperazine-1-carboximidoyl)phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 70089085
2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid;hydrochloride
CID 70078405
2-[6-[[4-(aminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid
CID 19048844
2-[8-[(4-carbamimidoylbenzoyl)amino]-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl]acetic acid
CID 23291019
2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;hydrochloride
CID 139720720

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-[N'-(pyridin-3-ylmethyl)carbamimidoyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[6-[[4-[N'-(pyridin-3-ylmethyl)carbamimidoyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid (CID 70078790) is 2-[6-[[4-[N'-(pyridin-3-ylmethyl)carbamimidoyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-[[4-[N'-(pyridin-3-ylmethyl)carbamimidoyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[6-[[4-[N'-(pyridin-3-ylmethyl)carbamimidoyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid is N/C(=N\Cc1cccnc1)c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC(=O)O)C3)cc1.
What is the InChIKey of 2-[6-[[4-[N'-(pyridin-3-ylmethyl)carbamimidoyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
The InChIKey is DSMLAYUXVISYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c27-25(29-16-18-2-1-11-28-15-18)19-5-7-20(8-6-19)26(33)30-23-10-9-21-12-17(13-24(31)32)3-4-22(21)14-23/h1-2,5-11,14-15,17H,3-4,12-13,16H2,(H2,27,29)(H,30,33)(H,31,32).
What are the key properties of 2-[6-[[4-[N'-(pyridin-3-ylmethyl)carbamimidoyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
2-[6-[[4-[N'-(pyridin-3-ylmethyl)carbamimidoyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid has a molecular weight of 442.52 g/mol, XLogP of 3.82, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-[N'-(pyridin-3-ylmethyl)carbamimidoyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid is sourced from PubChem (CID 70078790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).