3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-5-[1-(7-formyl-4,10-dihydroxydecyl)-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-4-(1H-pyrrol-2-ylamino)pent-2-enoic acid

C40H53N5O6 — CID 162810326

About 3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-5-[1-(7-formyl-4,10-dihydroxydecyl)-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-4-(1H-pyrrol-2-ylamino)pent-2-enoic acid

3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-5-[1-(7-formyl-4,10-dihydroxydecyl)-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-4-(1H-pyrrol-2-ylamino)pent-2-enoic acid (PubChem CID 162810326) has the molecular formula C40H53N5O6 and a molecular weight of 699.89 g/mol. Its IUPAC name is 3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-5-[1-(7-formyl-4,10-dihydroxydecyl)-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-4-(1H-pyrrol-2-ylamino)pent-2-enoic acid.

Molecular Properties

• Compound Name: 3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-5-[1-(7-formyl-4,10-dihydroxydecyl)-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-4-(1H-pyrrol-2-ylamino)pent-2-enoic acid
• PubChem CID: 162810326
• Molecular Formula: C40H53N5O6
• Molecular Weight: 699.89 g/mol
• Exact Mass: 699.40
• IUPAC Name: 3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-5-[1-(7-formyl-4,10-dihydroxydecyl)-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-4-(1H-pyrrol-2-ylamino)pent-2-enoic acid
• SMILES: NC1=NCCC(C(=CC(=O)O)C(CC2CCc3cc4ccc(CC=O)cc4cc3C2CCCC(O)CCC(C=O)CCCO)Nc2ccc[nH]2)N1
• InChI: InChI=1S/C40H53N5O6/c41-40-43-17-14-36(45-40)35(24-39(50)51)37(44-38-7-2-16-42-38)23-30-12-11-29-21-28-10-8-26(15-19-47)20-31(28)22-34(29)33(30)6-1-5-32(49)13-9-27(25-48)4-3-18-46/h2,7-8,10,16,19-22,24-25,27,30,32-33,36-37,42,44,46,49H,1,3-6,9,11-15,17-18,23H2,(H,50,51)(H3,41,43,45)
• InChIKey: NDOHFSYKLPKTQK-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 190.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	699.89
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-5-[1-(7-formyl-4,10-dihydroxydecyl)-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-4-(1H-pyrrol-2-ylamino)pent-2-enoic acid?

The IUPAC name of 3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-5-[1-(7-formyl-4,10-dihydroxydecyl)-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-4-(1H-pyrrol-2-ylamino)pent-2-enoic acid (CID 162810326) is 3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-5-[1-(7-formyl-4,10-dihydroxydecyl)-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-4-(1H-pyrrol-2-ylamino)pent-2-enoic acid.

What is the SMILES notation for 3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-5-[1-(7-formyl-4,10-dihydroxydecyl)-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-4-(1H-pyrrol-2-ylamino)pent-2-enoic acid?

The canonical SMILES for 3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-5-[1-(7-formyl-4,10-dihydroxydecyl)-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-4-(1H-pyrrol-2-ylamino)pent-2-enoic acid is NC1=NCCC(C(=CC(=O)O)C(CC2CCc3cc4ccc(CC=O)cc4cc3C2CCCC(O)CCC(C=O)CCCO)Nc2ccc[nH]2)N1.

What is the InChIKey of 3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-5-[1-(7-formyl-4,10-dihydroxydecyl)-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-4-(1H-pyrrol-2-ylamino)pent-2-enoic acid?

The InChIKey is NDOHFSYKLPKTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53N5O6/c41-40-43-17-14-36(45-40)35(24-39(50)51)37(44-38-7-2-16-42-38)23-30-12-11-29-21-28-10-8-26(15-19-47)20-31(28)22-34(29)33(30)6-1-5-32(49)13-9-27(25-48)4-3-18-46/h2,7-8,10,16,19-22,24-25,27,30,32-33,36-37,42,44,46,49H,1,3-6,9,11-15,17-18,23H2,(H,50,51)(H3,41,43,45).

What are the key properties of 3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-5-[1-(7-formyl-4,10-dihydroxydecyl)-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-4-(1H-pyrrol-2-ylamino)pent-2-enoic acid?

3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-5-[1-(7-formyl-4,10-dihydroxydecyl)-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-4-(1H-pyrrol-2-ylamino)pent-2-enoic acid has a molecular weight of 699.89 g/mol, XLogP of 5.01, 20 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-5-[1-(7-formyl-4,10-dihydroxydecyl)-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-4-(1H-pyrrol-2-ylamino)pent-2-enoic acid is sourced from PubChem (CID 162810326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).