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

C40H52N5O5- — CID 162794409

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

[(Z,2S)-3-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-4-carboxy-1-[(1R,2R)-1-[(7S)-7-formyl-10-hydroxydecyl]-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide (PubChem CID 162794409) has the molecular formula C40H52N5O5- and a molecular weight of 682.89 g/mol. Its IUPAC name is [(Z,2S)-3-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-4-carboxy-1-[(1R,2R)-1-[(7S)-7-formyl-10-hydroxydecyl]-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide.

Molecular Properties

• Compound Name: [(Z,2S)-3-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-4-carboxy-1-[(1R,2R)-1-[(7S)-7-formyl-10-hydroxydecyl]-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide
• PubChem CID: 162794409
• Molecular Formula: C40H52N5O5-
• Molecular Weight: 682.89 g/mol
• Exact Mass: 682.40
• IUPAC Name: [(Z,2S)-3-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-4-carboxy-1-[(1R,2R)-1-[(7S)-7-formyl-10-hydroxydecyl]-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide
• SMILES: NC1=NCC[C@H](/C(=C\C(=O)O)[C@H](C[C@H]2CCc3cc4ccc(CC=O)cc4cc3[C@@H]2CCCCCC[C@H](C=O)CCCO)[N-]c2ccc[nH]2)N1
• InChI: InChI=1S/C40H52N5O5/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/h5,10-12,17,20-23,25-26,28,31,33,36-37,42,46H,1-4,6-9,13-16,18-19,24H2,(H,49,50)(H3,41,43,45)/q-1/b35-25+/t28-,31+,33+,36+,37-/m0/s1
• InChIKey: NJXXCQYWNQDUFC-NIRKCYBMSA-N
• XLogP: 6.64
• TPSA: 171.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.89
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of [(Z,2S)-3-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-4-carboxy-1-[(1R,2R)-1-[(7S)-7-formyl-10-hydroxydecyl]-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide?

The IUPAC name of [(Z,2S)-3-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-4-carboxy-1-[(1R,2R)-1-[(7S)-7-formyl-10-hydroxydecyl]-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide (CID 162794409) is [(Z,2S)-3-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-4-carboxy-1-[(1R,2R)-1-[(7S)-7-formyl-10-hydroxydecyl]-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide.

What is the SMILES notation for [(Z,2S)-3-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-4-carboxy-1-[(1R,2R)-1-[(7S)-7-formyl-10-hydroxydecyl]-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide?

The canonical SMILES for [(Z,2S)-3-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-4-carboxy-1-[(1R,2R)-1-[(7S)-7-formyl-10-hydroxydecyl]-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide is NC1=NCC[C@H](/C(=C\C(=O)O)[C@H](C[C@H]2CCc3cc4ccc(CC=O)cc4cc3[C@@H]2CCCCCC[C@H](C=O)CCCO)[N-]c2ccc[nH]2)N1.

What is the InChIKey of [(Z,2S)-3-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-4-carboxy-1-[(1R,2R)-1-[(7S)-7-formyl-10-hydroxydecyl]-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide?

The InChIKey is NJXXCQYWNQDUFC-NIRKCYBMSA-N. The full InChI is InChI=1S/C40H52N5O5/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/h5,10-12,17,20-23,25-26,28,31,33,36-37,42,46H,1-4,6-9,13-16,18-19,24H2,(H,49,50)(H3,41,43,45)/q-1/b35-25+/t28-,31+,33+,36+,37-/m0/s1.

What are the key properties of [(Z,2S)-3-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-4-carboxy-1-[(1R,2R)-1-[(7S)-7-formyl-10-hydroxydecyl]-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide?

[(Z,2S)-3-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-4-carboxy-1-[(1R,2R)-1-[(7S)-7-formyl-10-hydroxydecyl]-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide has a molecular weight of 682.89 g/mol, XLogP of 6.64, 20 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z,2S)-3-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-4-carboxy-1-[(1R,2R)-1-[(7S)-7-formyl-10-hydroxydecyl]-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide is sourced from PubChem (CID 162794409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).