(2S)-2-[(1R,3S)-3-[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-1-hydroxy-2-[[4-[(4-hydroxyphenyl)methyl]pyrrol-1-id-2-yl]methyl]cyclopentyl]-1-hydroxy-4-(methylamino)butyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid

C46H67N4O6- — CID 162794136

About (2S)-2-[(1R,3S)-3-[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-1-hydroxy-2-[[4-[(4-hydroxyphenyl)methyl]pyrrol-1-id-2-yl]methyl]cyclopentyl]-1-hydroxy-4-(methylamino)butyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid

(2S)-2-[(1R,3S)-3-[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-1-hydroxy-2-[[4-[(4-hydroxyphenyl)methyl]pyrrol-1-id-2-yl]methyl]cyclopentyl]-1-hydroxy-4-(methylamino)butyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid (PubChem CID 162794136) has the molecular formula C46H67N4O6- and a molecular weight of 772.06 g/mol. Its IUPAC name is (2S)-2-[(1R,3S)-3-[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-1-hydroxy-2-[[4-[(4-hydroxyphenyl)methyl]pyrrol-1-id-2-yl]methyl]cyclopentyl]-1-hydroxy-4-(methylamino)butyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(1R,3S)-3-[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-1-hydroxy-2-[[4-[(4-hydroxyphenyl)methyl]pyrrol-1-id-2-yl]methyl]cyclopentyl]-1-hydroxy-4-(methylamino)butyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid
• PubChem CID: 162794136
• Molecular Formula: C46H67N4O6-
• Molecular Weight: 772.06 g/mol
• Exact Mass: 771.51
• IUPAC Name: (2S)-2-[(1R,3S)-3-[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-1-hydroxy-2-[[4-[(4-hydroxyphenyl)methyl]pyrrol-1-id-2-yl]methyl]cyclopentyl]-1-hydroxy-4-(methylamino)butyl]-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)C[C@@H](CNC)[C@]2(O)C[C@H](Cc3ccnc(N)c3)C[C@H]2Cc2cc(Cc3ccc(O)cc3)c[n-]2)[C@H](O)C1
• InChI: InChI=1S/C46H67N4O6/c1-3-4-6-9-31-12-15-36(42(52)24-31)10-7-5-8-11-41(45(54)55)43(53)27-38(30-48-2)46(56)28-34(21-33-18-19-49-44(47)25-33)22-37(46)26-39-23-35(29-50-39)20-32-13-16-40(51)17-14-32/h12-19,23,25,29,31,34,36-38,41-43,48,51-53,56H,3-11,20-22,24,26-28,30H2,1-2H3,(H2,47,49)(H,54,55)/q-1/t31-,34-,36-,37+,38+,41?,42-,43-,46+/m1/s1
• InChIKey: DUPCMAJCJSURRL-YSJAUSRISA-N
• XLogP: 6.83
• TPSA: 183.26 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.06
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	7
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,3S)-3-[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-1-hydroxy-2-[[4-[(4-hydroxyphenyl)methyl]pyrrol-1-id-2-yl]methyl]cyclopentyl]-1-hydroxy-4-(methylamino)butyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid?

The IUPAC name of (2S)-2-[(1R,3S)-3-[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-1-hydroxy-2-[[4-[(4-hydroxyphenyl)methyl]pyrrol-1-id-2-yl]methyl]cyclopentyl]-1-hydroxy-4-(methylamino)butyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid (CID 162794136) is (2S)-2-[(1R,3S)-3-[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-1-hydroxy-2-[[4-[(4-hydroxyphenyl)methyl]pyrrol-1-id-2-yl]methyl]cyclopentyl]-1-hydroxy-4-(methylamino)butyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid.

What is the SMILES notation for (2S)-2-[(1R,3S)-3-[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-1-hydroxy-2-[[4-[(4-hydroxyphenyl)methyl]pyrrol-1-id-2-yl]methyl]cyclopentyl]-1-hydroxy-4-(methylamino)butyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid?

The canonical SMILES for (2S)-2-[(1R,3S)-3-[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-1-hydroxy-2-[[4-[(4-hydroxyphenyl)methyl]pyrrol-1-id-2-yl]methyl]cyclopentyl]-1-hydroxy-4-(methylamino)butyl]-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)C[C@@H](CNC)[C@]2(O)C[C@H](Cc3ccnc(N)c3)C[C@H]2Cc2cc(Cc3ccc(O)cc3)c[n-]2)[C@H](O)C1.

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

The InChIKey is DUPCMAJCJSURRL-YSJAUSRISA-N. The full InChI is InChI=1S/C46H67N4O6/c1-3-4-6-9-31-12-15-36(42(52)24-31)10-7-5-8-11-41(45(54)55)43(53)27-38(30-48-2)46(56)28-34(21-33-18-19-49-44(47)25-33)22-37(46)26-39-23-35(29-50-39)20-32-13-16-40(51)17-14-32/h12-19,23,25,29,31,34,36-38,41-43,48,51-53,56H,3-11,20-22,24,26-28,30H2,1-2H3,(H2,47,49)(H,54,55)/q-1/t31-,34-,36-,37+,38+,41?,42-,43-,46+/m1/s1.

What are the key properties of (2S)-2-[(1R,3S)-3-[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-1-hydroxy-2-[[4-[(4-hydroxyphenyl)methyl]pyrrol-1-id-2-yl]methyl]cyclopentyl]-1-hydroxy-4-(methylamino)butyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid?

(2S)-2-[(1R,3S)-3-[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-1-hydroxy-2-[[4-[(4-hydroxyphenyl)methyl]pyrrol-1-id-2-yl]methyl]cyclopentyl]-1-hydroxy-4-(methylamino)butyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid has a molecular weight of 772.06 g/mol, XLogP of 6.83, 23 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(1R,3S)-3-[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-1-hydroxy-2-[[4-[(4-hydroxyphenyl)methyl]pyrrol-1-id-2-yl]methyl]cyclopentyl]-1-hydroxy-4-(methylamino)butyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid is sourced from PubChem (CID 162794136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).