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

C44H63N3O5 — CID 162794110

About (2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(5-benzyl-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-[(2-amino-4-pyridinyl)methyl]-2-[(5-benzyl-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 162794110) has the molecular formula C44H63N3O5 and a molecular weight of 714.00 g/mol. Its IUPAC name is (2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(5-benzyl-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-[(2-amino-4-pyridinyl)methyl]-2-[(5-benzyl-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: 162794110
• Molecular Formula: C44H63N3O5
• Molecular Weight: 714.00 g/mol
• Exact Mass: 713.48
• IUPAC Name: (2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(5-benzyl-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](CCCCCC(C(=O)O)[C@H](O)CC[C@]2(O)C[C@H](Cc3ccnc(N)c3)C[C@H]2Cc2ccc(Cc3ccccc3)[nH]2)[C@H](O)C1
• InChI: InChI=1S/C44H63N3O5/c1-2-3-6-11-32-16-17-35(41(49)27-32)14-9-5-10-15-39(43(50)51)40(48)20-22-44(52)30-34(24-33-21-23-46-42(45)28-33)25-36(44)29-38-19-18-37(47-38)26-31-12-7-4-8-13-31/h4,7-8,12-13,16-19,21,23,28,32,34-36,39-41,47-49,52H,2-3,5-6,9-11,14-15,20,22,24-27,29-30H2,1H3,(H2,45,46)(H,50,51)/t32-,34-,35-,36+,39?,40-,41-,44+/m1/s1
• InChIKey: DTBNZXDLCPSWPG-LHLPACNNSA-N
• XLogP: 8.05
• TPSA: 152.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.00
LogP ≤ 5	8.05
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-[(1R)-3-[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(5-benzyl-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-[(2-amino-4-pyridinyl)methyl]-2-[(5-benzyl-1H-pyrrol-2-yl)methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid (CID 162794110) is (2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(5-benzyl-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-[(2-amino-4-pyridinyl)methyl]-2-[(5-benzyl-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-[(2-amino-4-pyridinyl)methyl]-2-[(5-benzyl-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](CCCCCC(C(=O)O)[C@H](O)CC[C@]2(O)C[C@H](Cc3ccnc(N)c3)C[C@H]2Cc2ccc(Cc3ccccc3)[nH]2)[C@H](O)C1.

What is the InChIKey of (2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(5-benzyl-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 DTBNZXDLCPSWPG-LHLPACNNSA-N. The full InChI is InChI=1S/C44H63N3O5/c1-2-3-6-11-32-16-17-35(41(49)27-32)14-9-5-10-15-39(43(50)51)40(48)20-22-44(52)30-34(24-33-21-23-46-42(45)28-33)25-36(44)29-38-19-18-37(47-38)26-31-12-7-4-8-13-31/h4,7-8,12-13,16-19,21,23,28,32,34-36,39-41,47-49,52H,2-3,5-6,9-11,14-15,20,22,24-27,29-30H2,1H3,(H2,45,46)(H,50,51)/t32-,34-,35-,36+,39?,40-,41-,44+/m1/s1.

What are the key properties of (2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(5-benzyl-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-[(2-amino-4-pyridinyl)methyl]-2-[(5-benzyl-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 714.00 g/mol, XLogP of 8.05, 21 rotatable bonds, 6 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-[(2-amino-4-pyridinyl)methyl]-2-[(5-benzyl-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 162794110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).