[1-carboxy-7-[(4-hydroxyphenyl)methyl]-13-methyl-14-oxotetradec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide

C27H37N2O4- — CID 162794536

IUPAC[1-carboxy-7-[(4-hydroxyphenyl)methyl]-13-methyl-14-oxotetradec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide
SMILESCC(C=O)CCCCCC(CCCC(C=CC(=O)O)[N-]c1ccc[nH]1)Cc1ccc(O)cc1
InChIInChI=1S/C27H37N2O4/c1-21(20-30)7-3-2-4-8-22(19-23-12-15-25(31)16-13-23)9-5-10-24(14-17-27(32)33)29-26-11-6-18-28-26/h6,11-18,20-22,24,28,31H,2-5,7-10,19H2,1H3,(H,32,33)/q-1
InChIKeyTXEYCDPFKQHFRU-UHFFFAOYSA-N
MW453.60 g/mol
LogP6.55
Rot. Bonds17

About [1-carboxy-7-[(4-hydroxyphenyl)methyl]-13-methyl-14-oxotetradec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide

[1-carboxy-7-[(4-hydroxyphenyl)methyl]-13-methyl-14-oxotetradec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide (PubChem CID 162794536) has the molecular formula C27H37N2O4- and a molecular weight of 453.60 g/mol. Its IUPAC name is [1-carboxy-7-[(4-hydroxyphenyl)methyl]-13-methyl-14-oxotetradec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide.

Molecular Properties

Compound Name[1-carboxy-7-[(4-hydroxyphenyl)methyl]-13-methyl-14-oxotetradec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide
PubChem CID162794536
Molecular FormulaC27H37N2O4-
Molecular Weight453.60 g/mol
Exact Mass453.28
IUPAC Name[1-carboxy-7-[(4-hydroxyphenyl)methyl]-13-methyl-14-oxotetradec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide
SMILESCC(C=O)CCCCCC(CCCC(C=CC(=O)O)[N-]c1ccc[nH]1)Cc1ccc(O)cc1
InChIInChI=1S/C27H37N2O4/c1-21(20-30)7-3-2-4-8-22(19-23-12-15-25(31)16-13-23)9-5-10-24(14-17-27(32)33)29-26-11-6-18-28-26/h6,11-18,20-22,24,28,31H,2-5,7-10,19H2,1H3,(H,32,33)/q-1
InChIKeyTXEYCDPFKQHFRU-UHFFFAOYSA-N
XLogP6.55
TPSA104.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.60
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [1-carboxy-7-[(4-hydroxyphenyl)methyl]-13-methyl-14-oxotetradec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2-[5-carboxy-3-(1H-pyrrol-2-ylazanidyl)pent-4-enyl]decyl]pyridin-2-olate
CID 162795384
3-[1-[(4R,10S)-4-[(4-hydroxyphenyl)methyl]-10-methyl-11-oxoundecyl]cyclopentyl]prop-2-enoic acid
CID 162998975
(E,4S,8R,11S,14R)-11-amino-8-[(4-hydroxyphenyl)methyl]-14-methyl-4-(methylaminomethyl)-15-oxopentadec-2-enoic acid
CID 163023268
4-(2-butyltetradecyl)phenol
CID 70630098
4-(2-butylheptyl)phenol
CID 118370129
(2S)-2-[[(2E,4E,6R)-12-hydroxy-4,6-dimethyldodeca-2,4-dienoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 163190346
(E,4R,7R)-7-benzyl-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid
CID 162794508
(2S)-3-(4-hydroxyphenyl)-2-(1H-pyrrole-2-carbonylamino)propanoic acid
CID 28741270
(E,4R)-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid
CID 162836539
14-methyl-15-oxopentadec-2-enoic acid
CID 163045646
2-methylpentanal;phenol
CID 174274492
(E,7R,14R)-14-methyl-15-oxo-7-pentylpentadec-2-enoic acid
CID 162985310

Frequently Asked Questions

What is the IUPAC name of [1-carboxy-7-[(4-hydroxyphenyl)methyl]-13-methyl-14-oxotetradec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide?
The IUPAC name of [1-carboxy-7-[(4-hydroxyphenyl)methyl]-13-methyl-14-oxotetradec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide (CID 162794536) is [1-carboxy-7-[(4-hydroxyphenyl)methyl]-13-methyl-14-oxotetradec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide.
What is the SMILES notation for [1-carboxy-7-[(4-hydroxyphenyl)methyl]-13-methyl-14-oxotetradec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide?
The canonical SMILES for [1-carboxy-7-[(4-hydroxyphenyl)methyl]-13-methyl-14-oxotetradec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide is CC(C=O)CCCCCC(CCCC(C=CC(=O)O)[N-]c1ccc[nH]1)Cc1ccc(O)cc1.
What is the InChIKey of [1-carboxy-7-[(4-hydroxyphenyl)methyl]-13-methyl-14-oxotetradec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide?
The InChIKey is TXEYCDPFKQHFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N2O4/c1-21(20-30)7-3-2-4-8-22(19-23-12-15-25(31)16-13-23)9-5-10-24(14-17-27(32)33)29-26-11-6-18-28-26/h6,11-18,20-22,24,28,31H,2-5,7-10,19H2,1H3,(H,32,33)/q-1.
What are the key properties of [1-carboxy-7-[(4-hydroxyphenyl)methyl]-13-methyl-14-oxotetradec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide?
[1-carboxy-7-[(4-hydroxyphenyl)methyl]-13-methyl-14-oxotetradec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide has a molecular weight of 453.60 g/mol, XLogP of 6.55, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboxy-7-[(4-hydroxyphenyl)methyl]-13-methyl-14-oxotetradec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide is sourced from PubChem (CID 162794536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).