1-[2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-3-methylpentanoyl]azetidine-3-carboxylic acid

C34H43N3O4 — CID 155085009

IUPAC1-[2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-3-methylpentanoyl]azetidine-3-carboxylic acid
SMILESCCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(C(=O)N4CC(C(=O)O)C4)C(C)CC)cc3)nc2)cc1
InChIInChI=1S/C34H43N3O4/c1-4-6-7-8-9-18-41-30-16-14-26(15-17-30)28-20-35-32(36-21-28)27-12-10-25(11-13-27)19-31(24(3)5-2)33(38)37-22-29(23-37)34(39)40/h10-17,20-21,24,29,31H,4-9,18-19,22-23H2,1-3H3,(H,39,40)
InChIKeyKCXJWVVZRAQNLS-UHFFFAOYSA-N
MW557.74 g/mol
LogP6.91
Rot. Bonds15

About 1-[2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-3-methylpentanoyl]azetidine-3-carboxylic acid

1-[2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-3-methylpentanoyl]azetidine-3-carboxylic acid (PubChem CID 155085009) has the molecular formula C34H43N3O4 and a molecular weight of 557.74 g/mol. Its IUPAC name is 1-[2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-3-methylpentanoyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-3-methylpentanoyl]azetidine-3-carboxylic acid
PubChem CID155085009
Molecular FormulaC34H43N3O4
Molecular Weight557.74 g/mol
Exact Mass557.33
IUPAC Name1-[2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-3-methylpentanoyl]azetidine-3-carboxylic acid
SMILESCCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(C(=O)N4CC(C(=O)O)C4)C(C)CC)cc3)nc2)cc1
InChIInChI=1S/C34H43N3O4/c1-4-6-7-8-9-18-41-30-16-14-26(15-17-30)28-20-35-32(36-21-28)27-12-10-25(11-13-27)19-31(24(3)5-2)33(38)37-22-29(23-37)34(39)40/h10-17,20-21,24,29,31H,4-9,18-19,22-23H2,1-3H3,(H,39,40)
InChIKeyKCXJWVVZRAQNLS-UHFFFAOYSA-N
XLogP6.91
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.74
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-2-[(6-tert-butylpyridine-3-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
CID 121406867
acetic acid;1-[2-amino-3-[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
CID 122447222
1-[(2R)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
CID 121406684
1-[(2S)-2-[(4-ethoxybenzoyl)amino]-3-[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
CID 121406997
1-[2-[(4-cyclopropylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylic acid
CID 123569169
N-[(2S)-1-[3-(dihydroxymethyl)azetidin-1-yl]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-4-ethylbenzamide
CID 155084922
3-[[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 138545571
N-[(2S)-1-[3-(dihydroxymethyl)azetidin-1-yl]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-4-methoxybenzamide
CID 155084923
1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(5-heptoxy-2-pyridinyl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
CID 121406778
4-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzamide
CID 144758545
1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]piperidine-4-carboxylic acid
CID 123377477
2,5-bis(4-hexoxyphenyl)pyrimidine
CID 23167568

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-3-methylpentanoyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-3-methylpentanoyl]azetidine-3-carboxylic acid (CID 155085009) is 1-[2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-3-methylpentanoyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-3-methylpentanoyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-3-methylpentanoyl]azetidine-3-carboxylic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(C(=O)N4CC(C(=O)O)C4)C(C)CC)cc3)nc2)cc1.
What is the InChIKey of 1-[2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-3-methylpentanoyl]azetidine-3-carboxylic acid?
The InChIKey is KCXJWVVZRAQNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O4/c1-4-6-7-8-9-18-41-30-16-14-26(15-17-30)28-20-35-32(36-21-28)27-12-10-25(11-13-27)19-31(24(3)5-2)33(38)37-22-29(23-37)34(39)40/h10-17,20-21,24,29,31H,4-9,18-19,22-23H2,1-3H3,(H,39,40).
What are the key properties of 1-[2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-3-methylpentanoyl]azetidine-3-carboxylic acid?
1-[2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-3-methylpentanoyl]azetidine-3-carboxylic acid has a molecular weight of 557.74 g/mol, XLogP of 6.91, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-3-methylpentanoyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 155085009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).