[3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-carboxy-1-[1-(7-formyl-10-hydroxydecyl)-7-(2-oxoethyl)-1,2-dihydroanthracen-2-yl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide

C40H50N5O5- — CID 162859979

IUPAC[3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-carboxy-1-[1-(7-formyl-10-hydroxydecyl)-7-(2-oxoethyl)-1,2-dihydroanthracen-2-yl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide
SMILESNC1=NCCC(C(=CC(=O)O)C(CC2C=Cc3cc4ccc(CC=O)cc4cc3C2CCCCCCC(C=O)CCCO)[N-]c2ccc[nH]2)N1
InChIInChI=1S/C40H50N5O5/c41-40-43-18-15-36(45-40)35(25-39(49)50)37(44-38-10-5-17-42-38)24-31-14-13-30-22-29-12-11-27(16-20-47)21-32(29)23-34(30)33(31)9-4-2-1-3-7-28(26-48)8-6-19-46/h5,10-14,17,20-23,25-26,28,31,33,36-37,42,46H,1-4,6-9,15-16,18-19,24H2,(H,49,50)(H3,41,43,45)/q-1
InChIKeyIJBQFTHDWYHGCY-UHFFFAOYSA-N
MW680.87 g/mol
LogP6.72
Rot. Bonds20

About [3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-carboxy-1-[1-(7-formyl-10-hydroxydecyl)-7-(2-oxoethyl)-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-(7-formyl-10-hydroxydecyl)-7-(2-oxoethyl)-1,2-dihydroanthracen-2-yl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide (PubChem CID 162859979) has the molecular formula C40H50N5O5- and a molecular weight of 680.87 g/mol. Its IUPAC name is [3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-carboxy-1-[1-(7-formyl-10-hydroxydecyl)-7-(2-oxoethyl)-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-(7-formyl-10-hydroxydecyl)-7-(2-oxoethyl)-1,2-dihydroanthracen-2-yl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide
PubChem CID162859979
Molecular FormulaC40H50N5O5-
Molecular Weight680.87 g/mol
Exact Mass680.38
IUPAC Name[3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-carboxy-1-[1-(7-formyl-10-hydroxydecyl)-7-(2-oxoethyl)-1,2-dihydroanthracen-2-yl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide
SMILESNC1=NCCC(C(=CC(=O)O)C(CC2C=Cc3cc4ccc(CC=O)cc4cc3C2CCCCCCC(C=O)CCCO)[N-]c2ccc[nH]2)N1
InChIInChI=1S/C40H50N5O5/c41-40-43-18-15-36(45-40)35(25-39(49)50)37(44-38-10-5-17-42-38)24-31-14-13-30-22-29-12-11-27(16-20-47)21-32(29)23-34(30)33(31)9-4-2-1-3-7-28(26-48)8-6-19-46/h5,10-14,17,20-23,25-26,28,31,33,36-37,42,46H,1-4,6-9,15-16,18-19,24H2,(H,49,50)(H3,41,43,45)/q-1
InChIKeyIJBQFTHDWYHGCY-UHFFFAOYSA-N
XLogP6.72
TPSA171.97 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.87
LogP ≤ 56.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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'}

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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-(7-formyl-10-hydroxydecyl)-7-(2-oxoethyl)-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-(7-formyl-10-hydroxydecyl)-7-(2-oxoethyl)-1,2-dihydroanthracen-2-yl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide (CID 162859979) is [3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-carboxy-1-[1-(7-formyl-10-hydroxydecyl)-7-(2-oxoethyl)-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-(7-formyl-10-hydroxydecyl)-7-(2-oxoethyl)-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-(7-formyl-10-hydroxydecyl)-7-(2-oxoethyl)-1,2-dihydroanthracen-2-yl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide is NC1=NCCC(C(=CC(=O)O)C(CC2C=Cc3cc4ccc(CC=O)cc4cc3C2CCCCCCC(C=O)CCCO)[N-]c2ccc[nH]2)N1.
What is the InChIKey of [3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-carboxy-1-[1-(7-formyl-10-hydroxydecyl)-7-(2-oxoethyl)-1,2-dihydroanthracen-2-yl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide?
The InChIKey is IJBQFTHDWYHGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N5O5/c41-40-43-18-15-36(45-40)35(25-39(49)50)37(44-38-10-5-17-42-38)24-31-14-13-30-22-29-12-11-27(16-20-47)21-32(29)23-34(30)33(31)9-4-2-1-3-7-28(26-48)8-6-19-46/h5,10-14,17,20-23,25-26,28,31,33,36-37,42,46H,1-4,6-9,15-16,18-19,24H2,(H,49,50)(H3,41,43,45)/q-1.
What are the key properties of [3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-carboxy-1-[1-(7-formyl-10-hydroxydecyl)-7-(2-oxoethyl)-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-(7-formyl-10-hydroxydecyl)-7-(2-oxoethyl)-1,2-dihydroanthracen-2-yl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide has a molecular weight of 680.87 g/mol, XLogP of 6.72, 20 rotatable bonds, 5 hydrogen bond donors, and 7 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-(7-formyl-10-hydroxydecyl)-7-(2-oxoethyl)-1,2-dihydroanthracen-2-yl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide is sourced from PubChem (CID 162859979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).