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

C54H75N3O7 — CID 162898533

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

(2S)-2-[(1R)-3-[(1S,2S,4R)-4-[(2-amino-4-pyridinyl)methyl]-2-[[5-[3,5-dihydroxy-2-[[2-(2-methylpropyl)phenyl]methyl]phenyl]-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1S,4R,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid (PubChem CID 162898533) has the molecular formula C54H75N3O7 and a molecular weight of 878.21 g/mol. Its IUPAC name is (2S)-2-[(1R)-3-[(1S,2S,4R)-4-[(2-amino-4-pyridinyl)methyl]-2-[[5-[3,5-dihydroxy-2-[[2-(2-methylpropyl)phenyl]methyl]phenyl]-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1S,4R,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(1R)-3-[(1S,2S,4R)-4-[(2-amino-4-pyridinyl)methyl]-2-[[5-[3,5-dihydroxy-2-[[2-(2-methylpropyl)phenyl]methyl]phenyl]-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1S,4R,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid
• PubChem CID: 162898533
• Molecular Formula: C54H75N3O7
• Molecular Weight: 878.21 g/mol
• Exact Mass: 877.56
• IUPAC Name: (2S)-2-[(1R)-3-[(1S,2S,4R)-4-[(2-amino-4-pyridinyl)methyl]-2-[[5-[3,5-dihydroxy-2-[[2-(2-methylpropyl)phenyl]methyl]phenyl]-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1S,4R,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(-c3cc(O)cc(O)c3Cc3ccccc3CC(C)C)[nH]2)[C@H](O)C1
• InChI: InChI=1S/C54H75N3O7/c1-4-5-7-12-36-17-18-39(50(60)28-36)13-8-6-9-16-45(53(62)63)49(59)21-23-54(64)34-38(26-37-22-24-56-52(55)29-37)27-42(54)31-43-19-20-48(57-43)46-32-44(58)33-51(61)47(46)30-41-15-11-10-14-40(41)25-35(2)3/h10-11,14-15,17-20,22,24,29,32-33,35-36,38-39,42,45,49-50,57-61,64H,4-9,12-13,16,21,23,25-28,30-31,34H2,1-3H3,(H2,55,56)(H,62,63)/t36-,38-,39-,42-,45?,49+,50+,54-/m0/s1
• InChIKey: MTMSAEGMKPAQLU-JUVTXYATSA-N
• XLogP: 10.33
• TPSA: 193.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.21
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of (2S)-2-[(1R)-3-[(1S,2S,4R)-4-[(2-amino-4-pyridinyl)methyl]-2-[[5-[3,5-dihydroxy-2-[[2-(2-methylpropyl)phenyl]methyl]phenyl]-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1S,4R,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid (CID 162898533) is (2S)-2-[(1R)-3-[(1S,2S,4R)-4-[(2-amino-4-pyridinyl)methyl]-2-[[5-[3,5-dihydroxy-2-[[2-(2-methylpropyl)phenyl]methyl]phenyl]-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1S,4R,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid.

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

The canonical SMILES for (2S)-2-[(1R)-3-[(1S,2S,4R)-4-[(2-amino-4-pyridinyl)methyl]-2-[[5-[3,5-dihydroxy-2-[[2-(2-methylpropyl)phenyl]methyl]phenyl]-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1S,4R,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(-c3cc(O)cc(O)c3Cc3ccccc3CC(C)C)[nH]2)[C@H](O)C1.

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

The InChIKey is MTMSAEGMKPAQLU-JUVTXYATSA-N. The full InChI is InChI=1S/C54H75N3O7/c1-4-5-7-12-36-17-18-39(50(60)28-36)13-8-6-9-16-45(53(62)63)49(59)21-23-54(64)34-38(26-37-22-24-56-52(55)29-37)27-42(54)31-43-19-20-48(57-43)46-32-44(58)33-51(61)47(46)30-41-15-11-10-14-40(41)25-35(2)3/h10-11,14-15,17-20,22,24,29,32-33,35-36,38-39,42,45,49-50,57-61,64H,4-9,12-13,16,21,23,25-28,30-31,34H2,1-3H3,(H2,55,56)(H,62,63)/t36-,38-,39-,42-,45?,49+,50+,54-/m0/s1.

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

(2S)-2-[(1R)-3-[(1S,2S,4R)-4-[(2-amino-4-pyridinyl)methyl]-2-[[5-[3,5-dihydroxy-2-[[2-(2-methylpropyl)phenyl]methyl]phenyl]-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1S,4R,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid has a molecular weight of 878.21 g/mol, XLogP of 10.33, 24 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(1R)-3-[(1S,2S,4R)-4-[(2-amino-4-pyridinyl)methyl]-2-[[5-[3,5-dihydroxy-2-[[2-(2-methylpropyl)phenyl]methyl]phenyl]-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1S,4R,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid is sourced from PubChem (CID 162898533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).