(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

C58H76N4O7 — CID 162797519

IUPAC(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
SMILESCCCCC[C@@H]1C=C[C@@H](CCCCC[C@H](C(=O)O)[C@H](O)C[C@@H](CNC)[C@]2(O)C[C@H](Cc3ccnc(N)c3)C[C@H]2Cc2cc(-c3ccccc3)c(-c3cc(O)cc(O)c3Cc3ccccc3)[nH]2)[C@H](O)C1
InChIInChI=1S/C58H76N4O7/c1-3-4-8-15-39-22-23-43(52(64)29-39)20-13-7-14-21-48(57(67)68)53(65)32-45(37-60-2)58(69)36-41(26-40-24-25-61-55(59)30-40)27-44(58)31-46-33-49(42-18-11-6-12-19-42)56(62-46)51-34-47(63)35-54(66)50(51)28-38-16-9-5-10-17-38/h5-6,9-12,16-19,22-25,30,33-35,39,41,43-45,48,52-53,60,62-66,69H,3-4,7-8,13-15,20-21,26-29,31-32,36-37H2,1-2H3,(H2,59,61)(H,67,68)/t39-,41-,43-,44+,45+,48+,52-,53-,58+/m1/s1
InChIKeyJINZSJPOZHWEAU-RYKKVVMASA-N
MW941.27 g/mol
LogP10.24
Rot. Bonds25

About (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

(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 (PubChem CID 162797519) has the molecular formula C58H76N4O7 and a molecular weight of 941.27 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162797519
Molecular FormulaC58H76N4O7
Molecular Weight941.27 g/mol
Exact Mass940.57
IUPAC Name(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
SMILESCCCCC[C@@H]1C=C[C@@H](CCCCC[C@H](C(=O)O)[C@H](O)C[C@@H](CNC)[C@]2(O)C[C@H](Cc3ccnc(N)c3)C[C@H]2Cc2cc(-c3ccccc3)c(-c3cc(O)cc(O)c3Cc3ccccc3)[nH]2)[C@H](O)C1
InChIInChI=1S/C58H76N4O7/c1-3-4-8-15-39-22-23-43(52(64)29-39)20-13-7-14-21-48(57(67)68)53(65)32-45(37-60-2)58(69)36-41(26-40-24-25-61-55(59)30-40)27-44(58)31-46-33-49(42-18-11-6-12-19-42)56(62-46)51-34-47(63)35-54(66)50(51)28-38-16-9-5-10-17-38/h5-6,9-12,16-19,22-25,30,33-35,39,41,43-45,48,52-53,60,62-66,69H,3-4,7-8,13-15,20-21,26-29,31-32,36-37H2,1-2H3,(H2,59,61)(H,67,68)/t39-,41-,43-,44+,45+,48+,52-,53-,58+/m1/s1
InChIKeyJINZSJPOZHWEAU-RYKKVVMASA-N
XLogP10.24
TPSA205.18 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500941.27
LogP ≤ 510.24
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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
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-[(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
(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
(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
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-[(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-[(1R)-3-[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(5-benzyl-1H-pyrrol-2-yl)methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid
CID 162794110
2-[3-[4-[(2-amino-4-pyridinyl)methyl]-2-[[5-(3,5-dihydroxyphenyl)-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid
CID 162893077
(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
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-ethyl-1H-pyrrol-2-yl]-5-hydroxyphenolate
CID 163051021

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCC[C@@H]1C=C[C@@H](CCCCC[C@H](C(=O)O)[C@H](O)C[C@@H](CNC)[C@]2(O)C[C@H](Cc3ccnc(N)c3)C[C@H]2Cc2cc(-c3ccccc3)c(-c3cc(O)cc(O)c3Cc3ccccc3)[nH]2)[C@H](O)C1.
What is the InChIKey of (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?
The InChIKey is JINZSJPOZHWEAU-RYKKVVMASA-N. The full InChI is InChI=1S/C58H76N4O7/c1-3-4-8-15-39-22-23-43(52(64)29-39)20-13-7-14-21-48(57(67)68)53(65)32-45(37-60-2)58(69)36-41(26-40-24-25-61-55(59)30-40)27-44(58)31-46-33-49(42-18-11-6-12-19-42)56(62-46)51-34-47(63)35-54(66)50(51)28-38-16-9-5-10-17-38/h5-6,9-12,16-19,22-25,30,33-35,39,41,43-45,48,52-53,60,62-66,69H,3-4,7-8,13-15,20-21,26-29,31-32,36-37H2,1-2H3,(H2,59,61)(H,67,68)/t39-,41-,43-,44+,45+,48+,52-,53-,58+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 941.27 g/mol, XLogP of 10.24, 25 rotatable bonds, 9 hydrogen bond donors, and 9 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]-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 is sourced from PubChem (CID 162797519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).