(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

C52H71N3O7 — CID 163131772

IUPAC(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
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](Cc4ccc(-c5cc(O)cc(O)c5Cc5ccccc5)[nH]4)[C@]3(O)C2)[C@H](O)C1
InChIInChI=1S/C52H71N3O7/c1-2-3-6-11-34-16-17-36(47(57)26-34)14-9-5-10-15-42(51(60)61)50(59)37-18-20-45-38(24-35-22-23-54-49(53)27-35)28-39(52(45,62)32-37)29-40-19-21-46(55-40)43-30-41(56)31-48(58)44(43)25-33-12-7-4-8-13-33/h4,7-8,12-13,16-17,19,21-22,27,30-31,34,36-39,42,45,47,50,54-59,62H,2-3,5-6,9-11,14-15,18,20,23-26,28-29,32,53H2,1H3,(H,60,61)/t34-,36-,37+,38+,39-,42+,45-,47-,50-,52-/m1/s1
InChIKeyGKCUZIVWAPQSOU-DWPFNDPASA-N
MW850.15 g/mol
LogP8.88
Rot. Bonds20

About (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

(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 (PubChem CID 163131772) has the molecular formula C52H71N3O7 and a molecular weight of 850.15 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-(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.

Molecular Properties

Compound Name(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
PubChem CID163131772
Molecular FormulaC52H71N3O7
Molecular Weight850.15 g/mol
Exact Mass849.53
IUPAC Name(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
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](Cc4ccc(-c5cc(O)cc(O)c5Cc5ccccc5)[nH]4)[C@]3(O)C2)[C@H](O)C1
InChIInChI=1S/C52H71N3O7/c1-2-3-6-11-34-16-17-36(47(57)26-34)14-9-5-10-15-42(51(60)61)50(59)37-18-20-45-38(24-35-22-23-54-49(53)27-35)28-39(52(45,62)32-37)29-40-19-21-46(55-40)43-30-41(56)31-48(58)44(43)25-33-12-7-4-8-13-33/h4,7-8,12-13,16-17,19,21-22,27,30-31,34,36-39,42,45,47,50,54-59,62H,2-3,5-6,9-11,14-15,18,20,23-26,28-29,32,53H2,1H3,(H,60,61)/t34-,36-,37+,38+,39-,42+,45-,47-,50-,52-/m1/s1
InChIKeyGKCUZIVWAPQSOU-DWPFNDPASA-N
XLogP8.88
TPSA192.29 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.15
LogP ≤ 58.88
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-(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 with MolForge

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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-(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?
The IUPAC name of (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) is (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.
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-(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?
The canonical SMILES for (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 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](Cc4ccc(-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-[(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?
The InChIKey is GKCUZIVWAPQSOU-DWPFNDPASA-N. The full InChI is InChI=1S/C52H71N3O7/c1-2-3-6-11-34-16-17-36(47(57)26-34)14-9-5-10-15-42(51(60)61)50(59)37-18-20-45-38(24-35-22-23-54-49(53)27-35)28-39(52(45,62)32-37)29-40-19-21-46(55-40)43-30-41(56)31-48(58)44(43)25-33-12-7-4-8-13-33/h4,7-8,12-13,16-17,19,21-22,27,30-31,34,36-39,42,45,47,50,54-59,62H,2-3,5-6,9-11,14-15,18,20,23-26,28-29,32,53H2,1H3,(H,60,61)/t34-,36-,37+,38+,39-,42+,45-,47-,50-,52-/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-(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?
(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 has a molecular weight of 850.15 g/mol, XLogP of 8.88, 20 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-(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 is sourced from PubChem (CID 163131772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).