(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

C51H69N3O7 — CID 163156808

IUPAC(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
SMILESCCCCC[C@@H]1C=C[C@@H](CCCCC[C@H](C(=O)O)[C@H](O)[C@H]2CC[C@@H]3[C@@H](CC4=CCNC(N)=C4)C[C@H](Cc4cc(-c5ccccc5)c(-c5cc(O)cc(O)c5)[nH]4)[C@]3(O)C2)[C@H](O)C1
InChIInChI=1S/C51H69N3O7/c1-2-3-6-11-32-16-17-35(46(57)23-32)14-9-5-10-15-43(50(59)60)49(58)36-18-19-45-37(22-33-20-21-53-47(52)24-33)25-39(51(45,61)31-36)28-40-29-44(34-12-7-4-8-13-34)48(54-40)38-26-41(55)30-42(56)27-38/h4,7-8,12-13,16-17,20,24,26-27,29-30,32,35-37,39,43,45-46,49,53-58,61H,2-3,5-6,9-11,14-15,18-19,21-23,25,28,31,52H2,1H3,(H,59,60)/t32-,35-,36+,37+,39-,43+,45-,46-,49-,51-/m1/s1
InChIKeyPKUXPQOSICBBEL-SVQXJWDVSA-N
MW836.13 g/mol
LogP8.95
Rot. Bonds19

About (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

(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 (PubChem CID 163156808) has the molecular formula C51H69N3O7 and a molecular weight of 836.13 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163156808
Molecular FormulaC51H69N3O7
Molecular Weight836.13 g/mol
Exact Mass835.51
IUPAC Name(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
SMILESCCCCC[C@@H]1C=C[C@@H](CCCCC[C@H](C(=O)O)[C@H](O)[C@H]2CC[C@@H]3[C@@H](CC4=CCNC(N)=C4)C[C@H](Cc4cc(-c5ccccc5)c(-c5cc(O)cc(O)c5)[nH]4)[C@]3(O)C2)[C@H](O)C1
InChIInChI=1S/C51H69N3O7/c1-2-3-6-11-32-16-17-35(46(57)23-32)14-9-5-10-15-43(50(59)60)49(58)36-18-19-45-37(22-33-20-21-53-47(52)24-33)25-39(51(45,61)31-36)28-40-29-44(34-12-7-4-8-13-34)48(54-40)38-26-41(55)30-42(56)27-38/h4,7-8,12-13,16-17,20,24,26-27,29-30,32,35-37,39,43,45-46,49,53-58,61H,2-3,5-6,9-11,14-15,18-19,21-23,25,28,31,52H2,1H3,(H,59,60)/t32-,35-,36+,37+,39-,43+,45-,46-,49-,51-/m1/s1
InChIKeyPKUXPQOSICBBEL-SVQXJWDVSA-N
XLogP8.95
TPSA192.29 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.13
LogP ≤ 58.95
H-Bond Donors ≤ 59
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-[(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 with MolForge

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Related Compounds

(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-[(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
2-[[1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-3a-hydroxy-3-[[4-(4-methylpentan-2-yl)-1H-pyrrol-2-yl]methyl]-1,2,3,4,5,7a-hexahydroinden-5-yl]-hydroxymethyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid
CID 163182492
(2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-[[5-(2-benzyl-3,5-dihydroxyphenyl)-4-ethyl-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid
CID 163142334
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
(2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-1-hydroxy-2-[[5-(2-phenylethyl)-1H-pyrrol-2-yl]methyl]cyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid
CID 163143500
(2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-1-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid
CID 163142633
2-[3-[4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-1-hydroxy-2-[[5-(3-hydroxypropyl)-1H-pyrrol-2-yl]methyl]cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid
CID 163159657
(2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-[[5-[(3,5-dimethylphenyl)methyl]-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid
CID 163126023
2-[3-[1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-3,4-dihydroxyspiro[4.4]nonan-3-yl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid
CID 163175297
2-[3-[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-1-hydroxy-4-[[1-(3-hydroxyphenyl)propan-2-ylamino]methyl]cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid
CID 163151659
(2S)-2-[(1R)-3-[(1R,3R,4R)-3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-1-hydroxy-4-[[[(2R)-4-phenylbutan-2-yl]amino]methyl]cyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid
CID 163181862

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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](CC4=CCNC(N)=C4)C[C@H](Cc4cc(-c5ccccc5)c(-c5cc(O)cc(O)c5)[nH]4)[C@]3(O)C2)[C@H](O)C1.
What is the InChIKey of (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?
The InChIKey is PKUXPQOSICBBEL-SVQXJWDVSA-N. The full InChI is InChI=1S/C51H69N3O7/c1-2-3-6-11-32-16-17-35(46(57)23-32)14-9-5-10-15-43(50(59)60)49(58)36-18-19-45-37(22-33-20-21-53-47(52)24-33)25-39(51(45,61)31-36)28-40-29-44(34-12-7-4-8-13-34)48(54-40)38-26-41(55)30-42(56)27-38/h4,7-8,12-13,16-17,20,24,26-27,29-30,32,35-37,39,43,45-46,49,53-58,61H,2-3,5-6,9-11,14-15,18-19,21-23,25,28,31,52H2,1H3,(H,59,60)/t32-,35-,36+,37+,39-,43+,45-,46-,49-,51-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 836.13 g/mol, XLogP of 8.95, 19 rotatable bonds, 9 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-[(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 is sourced from PubChem (CID 163156808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).