[3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-carboxy-1-(1-octyl-1,2-dihydroanthracen-2-yl)but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide

C35H44N5O2- — CID 162808660

IUPAC[3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-carboxy-1-(1-octyl-1,2-dihydroanthracen-2-yl)but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide
SMILESCCCCCCCCC1c2cc3ccccc3cc2C=CC1CC([N-]c1ccc[nH]1)C(=CC(=O)O)C1CCN=C(N)N1
InChIInChI=1S/C35H44N5O2/c1-2-3-4-5-6-7-13-28-27(16-15-26-20-24-11-8-9-12-25(24)21-29(26)28)22-32(39-33-14-10-18-37-33)30(23-34(41)42)31-17-19-38-35(36)40-31/h8-12,14-16,18,20-21,23,27-28,31-32,37H,2-7,13,17,19,22H2,1H3,(H,41,42)(H3,36,38,40)/q-1
InChIKeyNRJZOGGLTKIPKN-UHFFFAOYSA-N
MW566.77 g/mol
LogP7.80
Rot. Bonds14

About [3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-carboxy-1-(1-octyl-1,2-dihydroanthracen-2-yl)but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide

[3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-carboxy-1-(1-octyl-1,2-dihydroanthracen-2-yl)but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide (PubChem CID 162808660) has the molecular formula C35H44N5O2- and a molecular weight of 566.77 g/mol. Its IUPAC name is [3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-carboxy-1-(1-octyl-1,2-dihydroanthracen-2-yl)but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide.

Molecular Properties

Compound Name[3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-carboxy-1-(1-octyl-1,2-dihydroanthracen-2-yl)but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide
PubChem CID162808660
Molecular FormulaC35H44N5O2-
Molecular Weight566.77 g/mol
Exact Mass566.35
IUPAC Name[3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-carboxy-1-(1-octyl-1,2-dihydroanthracen-2-yl)but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide
SMILESCCCCCCCCC1c2cc3ccccc3cc2C=CC1CC([N-]c1ccc[nH]1)C(=CC(=O)O)C1CCN=C(N)N1
InChIInChI=1S/C35H44N5O2/c1-2-3-4-5-6-7-13-28-27(16-15-26-20-24-11-8-9-12-25(24)21-29(26)28)22-32(39-33-14-10-18-37-33)30(23-34(41)42)31-17-19-38-35(36)40-31/h8-12,14-16,18,20-21,23,27-28,31-32,37H,2-7,13,17,19,22H2,1H3,(H,41,42)(H3,36,38,40)/q-1
InChIKeyNRJZOGGLTKIPKN-UHFFFAOYSA-N
XLogP7.80
TPSA117.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.77
LogP ≤ 57.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-carboxy-1-(1-octyl-1,2-dihydroanthracen-2-yl)but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide?
The IUPAC name of [3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-carboxy-1-(1-octyl-1,2-dihydroanthracen-2-yl)but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide (CID 162808660) is [3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-carboxy-1-(1-octyl-1,2-dihydroanthracen-2-yl)but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide.
What is the SMILES notation for [3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-carboxy-1-(1-octyl-1,2-dihydroanthracen-2-yl)but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide?
The canonical SMILES for [3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-carboxy-1-(1-octyl-1,2-dihydroanthracen-2-yl)but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide is CCCCCCCCC1c2cc3ccccc3cc2C=CC1CC([N-]c1ccc[nH]1)C(=CC(=O)O)C1CCN=C(N)N1.
What is the InChIKey of [3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-carboxy-1-(1-octyl-1,2-dihydroanthracen-2-yl)but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide?
The InChIKey is NRJZOGGLTKIPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N5O2/c1-2-3-4-5-6-7-13-28-27(16-15-26-20-24-11-8-9-12-25(24)21-29(26)28)22-32(39-33-14-10-18-37-33)30(23-34(41)42)31-17-19-38-35(36)40-31/h8-12,14-16,18,20-21,23,27-28,31-32,37H,2-7,13,17,19,22H2,1H3,(H,41,42)(H3,36,38,40)/q-1.
What are the key properties of [3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-carboxy-1-(1-octyl-1,2-dihydroanthracen-2-yl)but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide?
[3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-carboxy-1-(1-octyl-1,2-dihydroanthracen-2-yl)but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide has a molecular weight of 566.77 g/mol, XLogP of 7.80, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-carboxy-1-(1-octyl-1,2-dihydroanthracen-2-yl)but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide is sourced from PubChem (CID 162808660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).