6-[2-[[4-[[2-(3-aminopropoxy)benzoyl]amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoic acid

C31H37N3O6 — CID 18791608

IUPAC6-[2-[[4-[[2-(3-aminopropoxy)benzoyl]amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoic acid
SMILESCc1ccc(N(C)C(=O)c2ccc(NC(=O)c3ccccc3OCCCN)cc2)c(OCCCCCC(=O)O)c1
InChIInChI=1S/C31H37N3O6/c1-22-12-17-26(28(21-22)40-19-7-3-4-11-29(35)36)34(2)31(38)23-13-15-24(16-14-23)33-30(37)25-9-5-6-10-27(25)39-20-8-18-32/h5-6,9-10,12-17,21H,3-4,7-8,11,18-20,32H2,1-2H3,(H,33,37)(H,35,36)
InChIKeyQECBEHSVJMORON-UHFFFAOYSA-N
MW547.65 g/mol
LogP5.28
Rot. Bonds15

About 6-[2-[[4-[[2-(3-aminopropoxy)benzoyl]amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoic acid

6-[2-[[4-[[2-(3-aminopropoxy)benzoyl]amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoic acid (PubChem CID 18791608) has the molecular formula C31H37N3O6 and a molecular weight of 547.65 g/mol. Its IUPAC name is 6-[2-[[4-[[2-(3-aminopropoxy)benzoyl]amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[[4-[[2-(3-aminopropoxy)benzoyl]amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoic acid
PubChem CID18791608
Molecular FormulaC31H37N3O6
Molecular Weight547.65 g/mol
Exact Mass547.27
IUPAC Name6-[2-[[4-[[2-(3-aminopropoxy)benzoyl]amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoic acid
SMILESCc1ccc(N(C)C(=O)c2ccc(NC(=O)c3ccccc3OCCCN)cc2)c(OCCCCCC(=O)O)c1
InChIInChI=1S/C31H37N3O6/c1-22-12-17-26(28(21-22)40-19-7-3-4-11-29(35)36)34(2)31(38)23-13-15-24(16-14-23)33-30(37)25-9-5-6-10-27(25)39-20-8-18-32/h5-6,9-10,12-17,21H,3-4,7-8,11,18-20,32H2,1-2H3,(H,33,37)(H,35,36)
InChIKeyQECBEHSVJMORON-UHFFFAOYSA-N
XLogP5.28
TPSA131.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.65
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-[2-[[4-[(2-methoxybenzoyl)amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate
CID 18791264
4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-oxo-6-(pyridin-4-ylamino)hexoxy]phenyl]benzamide;dihydrochloride
CID 18791210
6-[2-[methyl-[4-[(2-phenylbenzoyl)amino]benzoyl]amino]phenoxy]hexanoic acid
CID 22010932
3-(3-aminopropoxy)-4-[[2-(3-aminopropoxy)benzoyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;trihydrochloride
CID 18791315
4-[[2-(3-aminopropoxy)benzoyl]amino]-N-[2-[4-(dimethylcarbamoylamino)butoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide
CID 70058200
2-amino-4-[[2-(3-aminopropoxy)benzoyl]amino]-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-N-methylbenzamide
CID 18791529
4-[[2-(3-aminopropoxy)benzoyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]-3-phenylmethoxybenzamide
CID 18791544
4-[[2-(3-aminopropoxy)benzoyl]amino]-3-chloro-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-N-methylbenzamide
CID 18791321
tert-butyl N-[3-[2-[[4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate
CID 18791635
4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;sulfuric acid
CID 18791632
6-[2-[[4-[[2-(4-aminophenyl)benzoyl]amino]-3-methoxybenzoyl]-methylamino]-5-methylphenoxy]hexanoic acid
CID 22010617
ethyl 4-[2-[methyl-[4-[(2-phenylmethoxybenzoyl)amino]benzoyl]amino]phenoxy]butanoate
CID 139804386

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[4-[[2-(3-aminopropoxy)benzoyl]amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoic acid?
The IUPAC name of 6-[2-[[4-[[2-(3-aminopropoxy)benzoyl]amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoic acid (CID 18791608) is 6-[2-[[4-[[2-(3-aminopropoxy)benzoyl]amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[[4-[[2-(3-aminopropoxy)benzoyl]amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[[4-[[2-(3-aminopropoxy)benzoyl]amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoic acid is Cc1ccc(N(C)C(=O)c2ccc(NC(=O)c3ccccc3OCCCN)cc2)c(OCCCCCC(=O)O)c1.
What is the InChIKey of 6-[2-[[4-[[2-(3-aminopropoxy)benzoyl]amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoic acid?
The InChIKey is QECBEHSVJMORON-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O6/c1-22-12-17-26(28(21-22)40-19-7-3-4-11-29(35)36)34(2)31(38)23-13-15-24(16-14-23)33-30(37)25-9-5-6-10-27(25)39-20-8-18-32/h5-6,9-10,12-17,21H,3-4,7-8,11,18-20,32H2,1-2H3,(H,33,37)(H,35,36).
What are the key properties of 6-[2-[[4-[[2-(3-aminopropoxy)benzoyl]amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoic acid?
6-[2-[[4-[[2-(3-aminopropoxy)benzoyl]amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoic acid has a molecular weight of 547.65 g/mol, XLogP of 5.28, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[4-[[2-(3-aminopropoxy)benzoyl]amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoic acid is sourced from PubChem (CID 18791608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).