(2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-[[5-[(3,5-dimethylphenyl)methyl]-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid

C46H69N3O5 — CID 163126023

About (2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-[[5-[(3,5-dimethylphenyl)methyl]-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid

(2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-[[5-[(3,5-dimethylphenyl)methyl]-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid (PubChem CID 163126023) has the molecular formula C46H69N3O5 and a molecular weight of 744.07 g/mol. Its IUPAC name is (2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-[[5-[(3,5-dimethylphenyl)methyl]-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-[[5-[(3,5-dimethylphenyl)methyl]-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid
• PubChem CID: 163126023
• Molecular Formula: C46H69N3O5
• Molecular Weight: 744.07 g/mol
• Exact Mass: 743.52
• IUPAC Name: (2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-[[5-[(3,5-dimethylphenyl)methyl]-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid
• SMILES: CCCCC[C@@H]1C=C[C@@H](CCCCC[C@H](C(=O)O)[C@H](O)CC[C@]2(O)C[C@H](CC3=CCNC(N)=C3)C[C@H]2Cc2ccc(Cc3cc(C)cc(C)c3)[nH]2)[C@H](O)C1
• InChI: InChI=1S/C46H69N3O5/c1-4-5-7-10-33-13-14-37(43(51)27-33)11-8-6-9-12-41(45(52)53)42(50)17-19-46(54)30-36(24-34-18-20-48-44(47)28-34)25-38(46)29-40-16-15-39(49-40)26-35-22-31(2)21-32(3)23-35/h13-16,18,21-23,28,33,36-38,41-43,48-51,54H,4-12,17,19-20,24-27,29-30,47H2,1-3H3,(H,52,53)/t33-,36-,37-,38+,41+,42-,43-,46+/m1/s1
• InChIKey: DIHNLFJEVCGNFF-FNYLLZAKSA-N
• XLogP: 8.17
• TPSA: 151.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	744.07
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-[[5-[(3,5-dimethylphenyl)methyl]-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid?

The IUPAC name of (2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-[[5-[(3,5-dimethylphenyl)methyl]-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid (CID 163126023) is (2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-[[5-[(3,5-dimethylphenyl)methyl]-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid.

What is the SMILES notation for (2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-[[5-[(3,5-dimethylphenyl)methyl]-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid?

The canonical SMILES for (2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-[[5-[(3,5-dimethylphenyl)methyl]-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid is CCCCC[C@@H]1C=C[C@@H](CCCCC[C@H](C(=O)O)[C@H](O)CC[C@]2(O)C[C@H](CC3=CCNC(N)=C3)C[C@H]2Cc2ccc(Cc3cc(C)cc(C)c3)[nH]2)[C@H](O)C1.

What is the InChIKey of (2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-[[5-[(3,5-dimethylphenyl)methyl]-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid?

The InChIKey is DIHNLFJEVCGNFF-FNYLLZAKSA-N. The full InChI is InChI=1S/C46H69N3O5/c1-4-5-7-10-33-13-14-37(43(51)27-33)11-8-6-9-12-41(45(52)53)42(50)17-19-46(54)30-36(24-34-18-20-48-44(47)28-34)25-38(46)29-40-16-15-39(49-40)26-35-22-31(2)21-32(3)23-35/h13-16,18,21-23,28,33,36-38,41-43,48-51,54H,4-12,17,19-20,24-27,29-30,47H2,1-3H3,(H,52,53)/t33-,36-,37-,38+,41+,42-,43-,46+/m1/s1.

What are the key properties of (2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-[[5-[(3,5-dimethylphenyl)methyl]-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid?

(2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-[[5-[(3,5-dimethylphenyl)methyl]-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid has a molecular weight of 744.07 g/mol, XLogP of 8.17, 21 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-[[5-[(3,5-dimethylphenyl)methyl]-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid is sourced from PubChem (CID 163126023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).