(2S)-2-[(R)-[(1R,3S,3aS,5S,7aR)-1-[(2-amino-4-pyridinyl)methyl]-3-[(4-ethyl-1H-pyrrol-2-yl)methyl]-3a-hydroxy-1,2,3,4,5,7a-hexahydroinden-5-yl]-hydroxymethyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid

C41H61N3O5 — CID 162819230

About (2S)-2-[(R)-[(1R,3S,3aS,5S,7aR)-1-[(2-amino-4-pyridinyl)methyl]-3-[(4-ethyl-1H-pyrrol-2-yl)methyl]-3a-hydroxy-1,2,3,4,5,7a-hexahydroinden-5-yl]-hydroxymethyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid

(2S)-2-[(R)-[(1R,3S,3aS,5S,7aR)-1-[(2-amino-4-pyridinyl)methyl]-3-[(4-ethyl-1H-pyrrol-2-yl)methyl]-3a-hydroxy-1,2,3,4,5,7a-hexahydroinden-5-yl]-hydroxymethyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid (PubChem CID 162819230) has the molecular formula C41H61N3O5 and a molecular weight of 675.96 g/mol. Its IUPAC name is (2S)-2-[(R)-[(1R,3S,3aS,5S,7aR)-1-[(2-amino-4-pyridinyl)methyl]-3-[(4-ethyl-1H-pyrrol-2-yl)methyl]-3a-hydroxy-1,2,3,4,5,7a-hexahydroinden-5-yl]-hydroxymethyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(R)-[(1R,3S,3aS,5S,7aR)-1-[(2-amino-4-pyridinyl)methyl]-3-[(4-ethyl-1H-pyrrol-2-yl)methyl]-3a-hydroxy-1,2,3,4,5,7a-hexahydroinden-5-yl]-hydroxymethyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid
• PubChem CID: 162819230
• Molecular Formula: C41H61N3O5
• Molecular Weight: 675.96 g/mol
• Exact Mass: 675.46
• IUPAC Name: (2S)-2-[(R)-[(1R,3S,3aS,5S,7aR)-1-[(2-amino-4-pyridinyl)methyl]-3-[(4-ethyl-1H-pyrrol-2-yl)methyl]-3a-hydroxy-1,2,3,4,5,7a-hexahydroinden-5-yl]-hydroxymethyl]-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)[C@@H]2C=C[C@H]3[C@@H](Cc4ccnc(N)c4)C[C@@H](Cc4cc(CC)c[nH]4)[C@@]3(O)C2)[C@H](O)C1
• InChI: InChI=1S/C41H61N3O5/c1-3-5-7-10-28-13-14-30(37(45)21-28)11-8-6-9-12-35(40(47)48)39(46)31-15-16-36-32(19-29-17-18-43-38(42)22-29)23-33(41(36,49)25-31)24-34-20-27(4-2)26-44-34/h13-18,20,22,26,28,30-33,35-37,39,44-46,49H,3-12,19,21,23-25H2,1-2H3,(H2,42,43)(H,47,48)/t28-,30-,31-,32+,33+,35+,36+,37-,39-,41+/m1/s1
• InChIKey: OXHDBRROMZJVIJ-YPXPRVNZSA-N
• XLogP: 7.04
• TPSA: 152.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	675.96
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	6
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-[(R)-[(1R,3S,3aS,5S,7aR)-1-[(2-amino-4-pyridinyl)methyl]-3-[(4-ethyl-1H-pyrrol-2-yl)methyl]-3a-hydroxy-1,2,3,4,5,7a-hexahydroinden-5-yl]-hydroxymethyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid?

The IUPAC name of (2S)-2-[(R)-[(1R,3S,3aS,5S,7aR)-1-[(2-amino-4-pyridinyl)methyl]-3-[(4-ethyl-1H-pyrrol-2-yl)methyl]-3a-hydroxy-1,2,3,4,5,7a-hexahydroinden-5-yl]-hydroxymethyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid (CID 162819230) is (2S)-2-[(R)-[(1R,3S,3aS,5S,7aR)-1-[(2-amino-4-pyridinyl)methyl]-3-[(4-ethyl-1H-pyrrol-2-yl)methyl]-3a-hydroxy-1,2,3,4,5,7a-hexahydroinden-5-yl]-hydroxymethyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid.

What is the SMILES notation for (2S)-2-[(R)-[(1R,3S,3aS,5S,7aR)-1-[(2-amino-4-pyridinyl)methyl]-3-[(4-ethyl-1H-pyrrol-2-yl)methyl]-3a-hydroxy-1,2,3,4,5,7a-hexahydroinden-5-yl]-hydroxymethyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid?

The canonical SMILES for (2S)-2-[(R)-[(1R,3S,3aS,5S,7aR)-1-[(2-amino-4-pyridinyl)methyl]-3-[(4-ethyl-1H-pyrrol-2-yl)methyl]-3a-hydroxy-1,2,3,4,5,7a-hexahydroinden-5-yl]-hydroxymethyl]-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)[C@@H]2C=C[C@H]3[C@@H](Cc4ccnc(N)c4)C[C@@H](Cc4cc(CC)c[nH]4)[C@@]3(O)C2)[C@H](O)C1.

What is the InChIKey of (2S)-2-[(R)-[(1R,3S,3aS,5S,7aR)-1-[(2-amino-4-pyridinyl)methyl]-3-[(4-ethyl-1H-pyrrol-2-yl)methyl]-3a-hydroxy-1,2,3,4,5,7a-hexahydroinden-5-yl]-hydroxymethyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid?

The InChIKey is OXHDBRROMZJVIJ-YPXPRVNZSA-N. The full InChI is InChI=1S/C41H61N3O5/c1-3-5-7-10-28-13-14-30(37(45)21-28)11-8-6-9-12-35(40(47)48)39(46)31-15-16-36-32(19-29-17-18-43-38(42)22-29)23-33(41(36,49)25-31)24-34-20-27(4-2)26-44-34/h13-18,20,22,26,28,30-33,35-37,39,44-46,49H,3-12,19,21,23-25H2,1-2H3,(H2,42,43)(H,47,48)/t28-,30-,31-,32+,33+,35+,36+,37-,39-,41+/m1/s1.

What are the key properties of (2S)-2-[(R)-[(1R,3S,3aS,5S,7aR)-1-[(2-amino-4-pyridinyl)methyl]-3-[(4-ethyl-1H-pyrrol-2-yl)methyl]-3a-hydroxy-1,2,3,4,5,7a-hexahydroinden-5-yl]-hydroxymethyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid?

(2S)-2-[(R)-[(1R,3S,3aS,5S,7aR)-1-[(2-amino-4-pyridinyl)methyl]-3-[(4-ethyl-1H-pyrrol-2-yl)methyl]-3a-hydroxy-1,2,3,4,5,7a-hexahydroinden-5-yl]-hydroxymethyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid has a molecular weight of 675.96 g/mol, XLogP of 7.04, 18 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(R)-[(1R,3S,3aS,5S,7aR)-1-[(2-amino-4-pyridinyl)methyl]-3-[(4-ethyl-1H-pyrrol-2-yl)methyl]-3a-hydroxy-1,2,3,4,5,7a-hexahydroinden-5-yl]-hydroxymethyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid is sourced from PubChem (CID 162819230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).