2-[6-[[butanoyl-[(1-carboxyoxycyclopentyl)methyl]amino]methyl]naphthalen-2-yl]benzoic acid

C29H31NO6 — CID 67699224

IUPAC2-[6-[[butanoyl-[(1-carboxyoxycyclopentyl)methyl]amino]methyl]naphthalen-2-yl]benzoic acid
SMILESCCCC(=O)N(Cc1ccc2cc(-c3ccccc3C(=O)O)ccc2c1)CC1(OC(=O)O)CCCC1
InChIInChI=1S/C29H31NO6/c1-2-7-26(31)30(19-29(36-28(34)35)14-5-6-15-29)18-20-10-11-22-17-23(13-12-21(22)16-20)24-8-3-4-9-25(24)27(32)33/h3-4,8-13,16-17H,2,5-7,14-15,18-19H2,1H3,(H,32,33)(H,34,35)
InChIKeyAIYQUDMVLARATM-UHFFFAOYSA-N
MW489.57 g/mol
LogP6.34
Rot. Bonds9

About 2-[6-[[butanoyl-[(1-carboxyoxycyclopentyl)methyl]amino]methyl]naphthalen-2-yl]benzoic acid

2-[6-[[butanoyl-[(1-carboxyoxycyclopentyl)methyl]amino]methyl]naphthalen-2-yl]benzoic acid (PubChem CID 67699224) has the molecular formula C29H31NO6 and a molecular weight of 489.57 g/mol. Its IUPAC name is 2-[6-[[butanoyl-[(1-carboxyoxycyclopentyl)methyl]amino]methyl]naphthalen-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[6-[[butanoyl-[(1-carboxyoxycyclopentyl)methyl]amino]methyl]naphthalen-2-yl]benzoic acid
PubChem CID67699224
Molecular FormulaC29H31NO6
Molecular Weight489.57 g/mol
Exact Mass489.22
IUPAC Name2-[6-[[butanoyl-[(1-carboxyoxycyclopentyl)methyl]amino]methyl]naphthalen-2-yl]benzoic acid
SMILESCCCC(=O)N(Cc1ccc2cc(-c3ccccc3C(=O)O)ccc2c1)CC1(OC(=O)O)CCCC1
InChIInChI=1S/C29H31NO6/c1-2-7-26(31)30(19-29(36-28(34)35)14-5-6-15-29)18-20-10-11-22-17-23(13-12-21(22)16-20)24-8-3-4-9-25(24)27(32)33/h3-4,8-13,16-17H,2,5-7,14-15,18-19H2,1H3,(H,32,33)(H,34,35)
InChIKeyAIYQUDMVLARATM-UHFFFAOYSA-N
XLogP6.34
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[6-[[butanoyl-[(1-carboxyoxycyclopentyl)methyl]amino]methyl]naphthalen-2-yl]benzoic acid with MolForge

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Related Compounds

[1-[[hexanoyl-[[6-[2-(2H-tetrazol-5-yl)phenyl]naphthalen-2-yl]methyl]amino]methyl]cyclopentyl] hydrogen carbonate
CID 67699345
[1-[[[6-(2-cyanophenyl)naphthalen-2-yl]methyl-pentanoylamino]methyl]cyclopentyl] ethyl carbonate
CID 67699783
2-[6-[[[(1S)-1-carboxy-2-methylpropyl]-propanoylamino]methyl]naphthalen-2-yl]benzoic acid
CID 22859907
2-[6-[[[(1S)-1-carboxyethyl]-propoxycarbonylamino]methyl]naphthalen-2-yl]benzoic acid
CID 22859908
2-[4-[[butanoyl-[(1S)-1-carboxy-2-methylpropyl]amino]methyl]phenyl]benzoic acid
CID 58153852
ethyl [1-[[pentanoyl-[[2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl]amino]methyl]cyclopentyl] carbonate
CID 67696931
2-(4-octylphenyl)benzoic acid
CID 23035037
2-[4-[[benzoyl(butyl)amino]methyl]phenyl]benzoic acid
CID 162648208
2-[4-[[[2-(4-methoxyphenyl)acetyl]-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid
CID 66774846
benzyl (2S)-2-[butanoyl-[[6-(2-cyanophenyl)naphthalen-2-yl]methyl]amino]-3-methylbutanoate
CID 22859932
2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid
CID 159323400
2-[4-[[N-(3-methoxypropanoyl)anilino]methyl]phenyl]benzoic acid
CID 162669252

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[butanoyl-[(1-carboxyoxycyclopentyl)methyl]amino]methyl]naphthalen-2-yl]benzoic acid?
The IUPAC name of 2-[6-[[butanoyl-[(1-carboxyoxycyclopentyl)methyl]amino]methyl]naphthalen-2-yl]benzoic acid (CID 67699224) is 2-[6-[[butanoyl-[(1-carboxyoxycyclopentyl)methyl]amino]methyl]naphthalen-2-yl]benzoic acid.
What is the SMILES notation for 2-[6-[[butanoyl-[(1-carboxyoxycyclopentyl)methyl]amino]methyl]naphthalen-2-yl]benzoic acid?
The canonical SMILES for 2-[6-[[butanoyl-[(1-carboxyoxycyclopentyl)methyl]amino]methyl]naphthalen-2-yl]benzoic acid is CCCC(=O)N(Cc1ccc2cc(-c3ccccc3C(=O)O)ccc2c1)CC1(OC(=O)O)CCCC1.
What is the InChIKey of 2-[6-[[butanoyl-[(1-carboxyoxycyclopentyl)methyl]amino]methyl]naphthalen-2-yl]benzoic acid?
The InChIKey is AIYQUDMVLARATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO6/c1-2-7-26(31)30(19-29(36-28(34)35)14-5-6-15-29)18-20-10-11-22-17-23(13-12-21(22)16-20)24-8-3-4-9-25(24)27(32)33/h3-4,8-13,16-17H,2,5-7,14-15,18-19H2,1H3,(H,32,33)(H,34,35).
What are the key properties of 2-[6-[[butanoyl-[(1-carboxyoxycyclopentyl)methyl]amino]methyl]naphthalen-2-yl]benzoic acid?
2-[6-[[butanoyl-[(1-carboxyoxycyclopentyl)methyl]amino]methyl]naphthalen-2-yl]benzoic acid has a molecular weight of 489.57 g/mol, XLogP of 6.34, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[butanoyl-[(1-carboxyoxycyclopentyl)methyl]amino]methyl]naphthalen-2-yl]benzoic acid is sourced from PubChem (CID 67699224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).