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

C58H73N3O7 — CID 162797523

IUPAC(2S)-2-[(R)-[(1R,3R,3aR,5S,7aR)-1-[(2-amino-4-pyridinyl)methyl]-3-[[5-(2-benzyl-3,5-dihydroxyphenyl)-4-phenyl-1H-pyrrol-2-yl]methyl]-3a-hydroxy-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]-hydroxymethyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid
SMILESCCCCC[C@@H]1C=C[C@@H](CCCCC[C@H](C(=O)O)[C@H](O)[C@H]2CC[C@@H]3[C@@H](Cc4ccnc(N)c4)C[C@H](Cc4cc(-c5ccccc5)c(-c5cc(O)cc(O)c5Cc5ccccc5)[nH]4)[C@]3(O)C2)[C@H](O)C1
InChIInChI=1S/C58H73N3O7/c1-2-3-7-14-38-21-22-41(52(63)29-38)19-12-6-13-20-47(57(66)67)56(65)42-23-24-51-43(27-39-25-26-60-54(59)30-39)31-44(58(51,68)36-42)32-45-33-48(40-17-10-5-11-18-40)55(61-45)50-34-46(62)35-53(64)49(50)28-37-15-8-4-9-16-37/h4-5,8-11,15-18,21-22,25-26,30,33-35,38,41-44,47,51-52,56,61-65,68H,2-3,6-7,12-14,19-20,23-24,27-29,31-32,36H2,1H3,(H2,59,60)(H,66,67)/t38-,41-,42+,43+,44-,47+,51-,52-,56-,58-/m1/s1
InChIKeyCDQSYTMMXJIHBJ-AFLGTBTQSA-N
MW924.24 g/mol
LogP11.04
Rot. Bonds21

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

(2S)-2-[(R)-[(1R,3R,3aR,5S,7aR)-1-[(2-amino-4-pyridinyl)methyl]-3-[[5-(2-benzyl-3,5-dihydroxyphenyl)-4-phenyl-1H-pyrrol-2-yl]methyl]-3a-hydroxy-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]-hydroxymethyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid (PubChem CID 162797523) has the molecular formula C58H73N3O7 and a molecular weight of 924.24 g/mol. Its IUPAC name is (2S)-2-[(R)-[(1R,3R,3aR,5S,7aR)-1-[(2-amino-4-pyridinyl)methyl]-3-[[5-(2-benzyl-3,5-dihydroxyphenyl)-4-phenyl-1H-pyrrol-2-yl]methyl]-3a-hydroxy-1,2,3,4,5,6,7,7a-octahydroinden-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,3R,3aR,5S,7aR)-1-[(2-amino-4-pyridinyl)methyl]-3-[[5-(2-benzyl-3,5-dihydroxyphenyl)-4-phenyl-1H-pyrrol-2-yl]methyl]-3a-hydroxy-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]-hydroxymethyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid
PubChem CID162797523
Molecular FormulaC58H73N3O7
Molecular Weight924.24 g/mol
Exact Mass923.54
IUPAC Name(2S)-2-[(R)-[(1R,3R,3aR,5S,7aR)-1-[(2-amino-4-pyridinyl)methyl]-3-[[5-(2-benzyl-3,5-dihydroxyphenyl)-4-phenyl-1H-pyrrol-2-yl]methyl]-3a-hydroxy-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]-hydroxymethyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid
SMILESCCCCC[C@@H]1C=C[C@@H](CCCCC[C@H](C(=O)O)[C@H](O)[C@H]2CC[C@@H]3[C@@H](Cc4ccnc(N)c4)C[C@H](Cc4cc(-c5ccccc5)c(-c5cc(O)cc(O)c5Cc5ccccc5)[nH]4)[C@]3(O)C2)[C@H](O)C1
InChIInChI=1S/C58H73N3O7/c1-2-3-7-14-38-21-22-41(52(63)29-38)19-12-6-13-20-47(57(66)67)56(65)42-23-24-51-43(27-39-25-26-60-54(59)30-39)31-44(58(51,68)36-42)32-45-33-48(40-17-10-5-11-18-40)55(61-45)50-34-46(62)35-53(64)49(50)28-37-15-8-4-9-16-37/h4-5,8-11,15-18,21-22,25-26,30,33-35,38,41-44,47,51-52,56,61-65,68H,2-3,6-7,12-14,19-20,23-24,27-29,31-32,36H2,1H3,(H2,59,60)(H,66,67)/t38-,41-,42+,43+,44-,47+,51-,52-,56-,58-/m1/s1
InChIKeyCDQSYTMMXJIHBJ-AFLGTBTQSA-N
XLogP11.04
TPSA193.15 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500924.24
LogP ≤ 511.04
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-2-[(R)-[(1R,3R,3aR,5S,7aR)-1-[(2-amino-4-pyridinyl)methyl]-3-[[5-(2-benzyl-3,5-dihydroxyphenyl)-4-phenyl-1H-pyrrol-2-yl]methyl]-3a-hydroxy-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]-hydroxymethyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid with MolForge

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Related Compounds

(2S)-2-[(1R,3S)-3-[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[[5-(2-benzyl-3,5-dihydroxyphenyl)-4-phenyl-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxy-4-(methylamino)butyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid
CID 162797519
(2S)-2-[(R)-[(1R,3R,3aR,5S,7aR)-1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-3-[[5-(2-benzyl-3,5-dihydroxyphenyl)-1H-pyrrol-2-yl]methyl]-3a-hydroxy-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]-hydroxymethyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid
CID 163131772
(2S)-2-[(R)-[(1R,3R,3aR,5S,7aR)-1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-3-[[5-(3,5-dihydroxyphenyl)-4-phenyl-1H-pyrrol-2-yl]methyl]-3a-hydroxy-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]-hydroxymethyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid
CID 163156808
3-[5-[[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(3R,4S)-4-carboxy-3-hydroxy-9-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]nonyl]-2-hydroxycyclopentyl]methyl]-3-phenyl-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate
CID 162797512
3-[5-[[4-[(2-amino-4-pyridinyl)methyl]-2-[4-carboxy-3-hydroxy-9-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)nonyl]-2-hydroxycyclopentyl]methyl]-3-phenyl-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate
CID 162797510
2-[[1-[(2-amino-4-pyridinyl)methyl]-3-[(4-ethylpyrrol-1-id-2-yl)methyl]-3a-hydroxy-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]-hydroxymethyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid
CID 162794155
3-[5-[[4-[(2-amino-4-pyridinyl)methyl]-2-[5-carboxy-4-hydroxy-10-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)-1-(methylamino)decan-2-yl]-2-hydroxycyclopentyl]methyl]-3-phenyl-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate
CID 162797516
3-[5-[[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(2S,4R,5S)-5-carboxy-4-hydroxy-10-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]-1-(methylamino)decan-2-yl]-2-hydroxycyclopentyl]methyl]-3-phenyl-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate
CID 162797518
2-[(2-amino-4-pyridinyl)methyl]-11-[5-(2-benzyl-3,5-dihydroxyphenyl)-4-phenyl-1H-pyrrol-2-yl]-3a,6-dihydroxy-8-[4-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)butyl]-1,2,3,4,5,6,7,8,9,10,11,11a-dodecahydrocyclopenta[10]annulene-7-carboxylic acid
CID 163037922
(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
(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
(2S)-2-[(R)-[(1R,3S,3aS,5S,7aR)-1-[(2-amino-4-pyridinyl)methyl]-3a-hydroxy-3-(pyrrol-1-id-2-ylmethyl)-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 162791429

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(R)-[(1R,3R,3aR,5S,7aR)-1-[(2-amino-4-pyridinyl)methyl]-3-[[5-(2-benzyl-3,5-dihydroxyphenyl)-4-phenyl-1H-pyrrol-2-yl]methyl]-3a-hydroxy-1,2,3,4,5,6,7,7a-octahydroinden-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,3R,3aR,5S,7aR)-1-[(2-amino-4-pyridinyl)methyl]-3-[[5-(2-benzyl-3,5-dihydroxyphenyl)-4-phenyl-1H-pyrrol-2-yl]methyl]-3a-hydroxy-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]-hydroxymethyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid (CID 162797523) is (2S)-2-[(R)-[(1R,3R,3aR,5S,7aR)-1-[(2-amino-4-pyridinyl)methyl]-3-[[5-(2-benzyl-3,5-dihydroxyphenyl)-4-phenyl-1H-pyrrol-2-yl]methyl]-3a-hydroxy-1,2,3,4,5,6,7,7a-octahydroinden-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,3R,3aR,5S,7aR)-1-[(2-amino-4-pyridinyl)methyl]-3-[[5-(2-benzyl-3,5-dihydroxyphenyl)-4-phenyl-1H-pyrrol-2-yl]methyl]-3a-hydroxy-1,2,3,4,5,6,7,7a-octahydroinden-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,3R,3aR,5S,7aR)-1-[(2-amino-4-pyridinyl)methyl]-3-[[5-(2-benzyl-3,5-dihydroxyphenyl)-4-phenyl-1H-pyrrol-2-yl]methyl]-3a-hydroxy-1,2,3,4,5,6,7,7a-octahydroinden-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]2CC[C@@H]3[C@@H](Cc4ccnc(N)c4)C[C@H](Cc4cc(-c5ccccc5)c(-c5cc(O)cc(O)c5Cc5ccccc5)[nH]4)[C@]3(O)C2)[C@H](O)C1.
What is the InChIKey of (2S)-2-[(R)-[(1R,3R,3aR,5S,7aR)-1-[(2-amino-4-pyridinyl)methyl]-3-[[5-(2-benzyl-3,5-dihydroxyphenyl)-4-phenyl-1H-pyrrol-2-yl]methyl]-3a-hydroxy-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]-hydroxymethyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid?
The InChIKey is CDQSYTMMXJIHBJ-AFLGTBTQSA-N. The full InChI is InChI=1S/C58H73N3O7/c1-2-3-7-14-38-21-22-41(52(63)29-38)19-12-6-13-20-47(57(66)67)56(65)42-23-24-51-43(27-39-25-26-60-54(59)30-39)31-44(58(51,68)36-42)32-45-33-48(40-17-10-5-11-18-40)55(61-45)50-34-46(62)35-53(64)49(50)28-37-15-8-4-9-16-37/h4-5,8-11,15-18,21-22,25-26,30,33-35,38,41-44,47,51-52,56,61-65,68H,2-3,6-7,12-14,19-20,23-24,27-29,31-32,36H2,1H3,(H2,59,60)(H,66,67)/t38-,41-,42+,43+,44-,47+,51-,52-,56-,58-/m1/s1.
What are the key properties of (2S)-2-[(R)-[(1R,3R,3aR,5S,7aR)-1-[(2-amino-4-pyridinyl)methyl]-3-[[5-(2-benzyl-3,5-dihydroxyphenyl)-4-phenyl-1H-pyrrol-2-yl]methyl]-3a-hydroxy-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]-hydroxymethyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid?
(2S)-2-[(R)-[(1R,3R,3aR,5S,7aR)-1-[(2-amino-4-pyridinyl)methyl]-3-[[5-(2-benzyl-3,5-dihydroxyphenyl)-4-phenyl-1H-pyrrol-2-yl]methyl]-3a-hydroxy-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]-hydroxymethyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid has a molecular weight of 924.24 g/mol, XLogP of 11.04, 21 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(R)-[(1R,3R,3aR,5S,7aR)-1-[(2-amino-4-pyridinyl)methyl]-3-[[5-(2-benzyl-3,5-dihydroxyphenyl)-4-phenyl-1H-pyrrol-2-yl]methyl]-3a-hydroxy-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]-hydroxymethyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid is sourced from PubChem (CID 162797523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).