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

C46H67N3O5 — CID 162837754

About (2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-1-hydroxy-2-[[4-[(2R)-1-phenylpropan-2-yl]-1H-pyrrol-2-yl]methyl]cyclopentyl]-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]-1-hydroxy-2-[[4-[(2R)-1-phenylpropan-2-yl]-1H-pyrrol-2-yl]methyl]cyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid (PubChem CID 162837754) has the molecular formula C46H67N3O5 and a molecular weight of 742.06 g/mol. Its IUPAC name is (2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-1-hydroxy-2-[[4-[(2R)-1-phenylpropan-2-yl]-1H-pyrrol-2-yl]methyl]cyclopentyl]-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]-1-hydroxy-2-[[4-[(2R)-1-phenylpropan-2-yl]-1H-pyrrol-2-yl]methyl]cyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid
• PubChem CID: 162837754
• Molecular Formula: C46H67N3O5
• Molecular Weight: 742.06 g/mol
• Exact Mass: 741.51
• IUPAC Name: (2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-1-hydroxy-2-[[4-[(2R)-1-phenylpropan-2-yl]-1H-pyrrol-2-yl]methyl]cyclopentyl]-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]2Cc2cc([C@H](C)Cc3ccccc3)c[nH]2)[C@H](O)C1
• InChI: InChI=1S/C46H67N3O5/c1-3-4-7-12-34-17-18-37(43(51)26-34)15-10-6-11-16-41(45(52)53)42(50)19-21-46(54)30-36(24-35-20-22-48-44(47)27-35)25-39(46)29-40-28-38(31-49-40)32(2)23-33-13-8-5-9-14-33/h5,8-9,13-14,17-18,20,22,27-28,31-32,34,36-37,39,41-43,49-51,54H,3-4,6-7,10-12,15-16,19,21,23-26,29-30H2,1-2H3,(H2,47,48)(H,52,53)/t32-,34-,36-,37-,39+,41?,42-,43-,46+/m1/s1
• InChIKey: RFCNSYFCKAOFNP-KYAFCOIUSA-N
• XLogP: 8.81
• TPSA: 152.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.06
LogP ≤ 5	8.81
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]-1-hydroxy-2-[[4-[(2R)-1-phenylpropan-2-yl]-1H-pyrrol-2-yl]methyl]cyclopentyl]-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]-1-hydroxy-2-[[4-[(2R)-1-phenylpropan-2-yl]-1H-pyrrol-2-yl]methyl]cyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid (CID 162837754) is (2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-1-hydroxy-2-[[4-[(2R)-1-phenylpropan-2-yl]-1H-pyrrol-2-yl]methyl]cyclopentyl]-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]-1-hydroxy-2-[[4-[(2R)-1-phenylpropan-2-yl]-1H-pyrrol-2-yl]methyl]cyclopentyl]-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]-1-hydroxy-2-[[4-[(2R)-1-phenylpropan-2-yl]-1H-pyrrol-2-yl]methyl]cyclopentyl]-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]2Cc2cc([C@H](C)Cc3ccccc3)c[nH]2)[C@H](O)C1.

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

The InChIKey is RFCNSYFCKAOFNP-KYAFCOIUSA-N. The full InChI is InChI=1S/C46H67N3O5/c1-3-4-7-12-34-17-18-37(43(51)26-34)15-10-6-11-16-41(45(52)53)42(50)19-21-46(54)30-36(24-35-20-22-48-44(47)27-35)25-39(46)29-40-28-38(31-49-40)32(2)23-33-13-8-5-9-14-33/h5,8-9,13-14,17-18,20,22,27-28,31-32,34,36-37,39,41-43,49-51,54H,3-4,6-7,10-12,15-16,19,21,23-26,29-30H2,1-2H3,(H2,47,48)(H,52,53)/t32-,34-,36-,37-,39+,41?,42-,43-,46+/m1/s1.

What are the key properties of (2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-1-hydroxy-2-[[4-[(2R)-1-phenylpropan-2-yl]-1H-pyrrol-2-yl]methyl]cyclopentyl]-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]-1-hydroxy-2-[[4-[(2R)-1-phenylpropan-2-yl]-1H-pyrrol-2-yl]methyl]cyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid has a molecular weight of 742.06 g/mol, XLogP of 8.81, 22 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]-1-hydroxy-2-[[4-[(2R)-1-phenylpropan-2-yl]-1H-pyrrol-2-yl]methyl]cyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid is sourced from PubChem (CID 162837754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).