(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

C52H73N3O7 — CID 163142334

IUPAC(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
SMILESCCCCC[C@@H]1C=C[C@@H](CCCCC[C@H](C(=O)O)[C@H](O)CC[C@]2(O)C[C@H](CC3=CCNC(N)=C3)C[C@H]2Cc2cc(CC)c(-c3cc(O)cc(O)c3Cc3ccccc3)[nH]2)[C@H](O)C1
InChIInChI=1S/C52H73N3O7/c1-3-5-8-13-35-18-19-39(47(58)27-35)16-11-7-12-17-43(51(60)61)46(57)20-22-52(62)33-37(24-36-21-23-54-49(53)28-36)25-40(52)30-41-29-38(4-2)50(55-41)45-31-42(56)32-48(59)44(45)26-34-14-9-6-10-15-34/h6,9-10,14-15,18-19,21,28-29,31-32,35,37,39-40,43,46-47,54-59,62H,3-5,7-8,11-13,16-17,20,22-27,30,33,53H2,1-2H3,(H,60,61)/t35-,37-,39-,40+,43+,46-,47-,52+/m1/s1
InChIKeyKFVVPABUIQDFRS-BDNJVBBWSA-N
MW852.17 g/mol
LogP9.19
Rot. Bonds23

About (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

(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 (PubChem CID 163142334) has the molecular formula C52H73N3O7 and a molecular weight of 852.17 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163142334
Molecular FormulaC52H73N3O7
Molecular Weight852.17 g/mol
Exact Mass851.54
IUPAC Name(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
SMILESCCCCC[C@@H]1C=C[C@@H](CCCCC[C@H](C(=O)O)[C@H](O)CC[C@]2(O)C[C@H](CC3=CCNC(N)=C3)C[C@H]2Cc2cc(CC)c(-c3cc(O)cc(O)c3Cc3ccccc3)[nH]2)[C@H](O)C1
InChIInChI=1S/C52H73N3O7/c1-3-5-8-13-35-18-19-39(47(58)27-35)16-11-7-12-17-43(51(60)61)46(57)20-22-52(62)33-37(24-36-21-23-54-49(53)28-36)25-40(52)30-41-29-38(4-2)50(55-41)45-31-42(56)32-48(59)44(45)26-34-14-9-6-10-15-34/h6,9-10,14-15,18-19,21,28-29,31-32,35,37,39-40,43,46-47,54-59,62H,3-5,7-8,11-13,16-17,20,22-27,30,33,53H2,1-2H3,(H,60,61)/t35-,37-,39-,40+,43+,46-,47-,52+/m1/s1
InChIKeyKFVVPABUIQDFRS-BDNJVBBWSA-N
XLogP9.19
TPSA192.29 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.17
LogP ≤ 59.19
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-[(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 with MolForge

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Related Compounds

(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]-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
(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
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-[(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-[(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
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
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,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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCC[C@@H]1C=C[C@@H](CCCCC[C@H](C(=O)O)[C@H](O)CC[C@]2(O)C[C@H](CC3=CCNC(N)=C3)C[C@H]2Cc2cc(CC)c(-c3cc(O)cc(O)c3Cc3ccccc3)[nH]2)[C@H](O)C1.
What is the InChIKey of (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?
The InChIKey is KFVVPABUIQDFRS-BDNJVBBWSA-N. The full InChI is InChI=1S/C52H73N3O7/c1-3-5-8-13-35-18-19-39(47(58)27-35)16-11-7-12-17-43(51(60)61)46(57)20-22-52(62)33-37(24-36-21-23-54-49(53)28-36)25-40(52)30-41-29-38(4-2)50(55-41)45-31-42(56)32-48(59)44(45)26-34-14-9-6-10-15-34/h6,9-10,14-15,18-19,21,28-29,31-32,35,37,39-40,43,46-47,54-59,62H,3-5,7-8,11-13,16-17,20,22-27,30,33,53H2,1-2H3,(H,60,61)/t35-,37-,39-,40+,43+,46-,47-,52+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 852.17 g/mol, XLogP of 9.19, 23 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163142334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).