(4R,5R)-4-[(1S,2R,3S)-1-(2-amino-4-pyridinyl)-3-hydroxy-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one

C36H42N3O8- — CID 162794792

IUPAC(4R,5R)-4-[(1S,2R,3S)-1-(2-amino-4-pyridinyl)-3-hydroxy-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
SMILESCOc1cc(CC[C@@H](O)[C@H](C(=O)CCc2cc(O)c(O)c(OC)c2)[C@]2(c3ccnc(N)c3)CC[C@H](O)[C@@H]2Cc2ccc[n-]2)ccc1O
InChIInChI=1S/C36H42N3O8/c1-46-31-17-21(5-8-27(31)41)6-9-28(42)34(29(43)10-7-22-16-30(44)35(45)32(18-22)47-2)36(23-12-15-39-33(37)19-23)13-11-26(40)25(36)20-24-4-3-14-38-24/h3-5,8,12,14-19,25-26,28,34,40-42,44-45H,6-7,9-11,13,20H2,1-2H3,(H2,37,39)/q-1/t25-,26-,28+,34+,36-/m0/s1
InChIKeyDNCOIVIJZNDOSF-KNHVYNJDSA-N
MW644.75 g/mol
LogP3.82
Rot. Bonds14

About (4R,5R)-4-[(1S,2R,3S)-1-(2-amino-4-pyridinyl)-3-hydroxy-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one

(4R,5R)-4-[(1S,2R,3S)-1-(2-amino-4-pyridinyl)-3-hydroxy-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one (PubChem CID 162794792) has the molecular formula C36H42N3O8- and a molecular weight of 644.75 g/mol. Its IUPAC name is (4R,5R)-4-[(1S,2R,3S)-1-(2-amino-4-pyridinyl)-3-hydroxy-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one.

Molecular Properties

Compound Name(4R,5R)-4-[(1S,2R,3S)-1-(2-amino-4-pyridinyl)-3-hydroxy-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
PubChem CID162794792
Molecular FormulaC36H42N3O8-
Molecular Weight644.75 g/mol
Exact Mass644.30
IUPAC Name(4R,5R)-4-[(1S,2R,3S)-1-(2-amino-4-pyridinyl)-3-hydroxy-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
SMILESCOc1cc(CC[C@@H](O)[C@H](C(=O)CCc2cc(O)c(O)c(OC)c2)[C@]2(c3ccnc(N)c3)CC[C@H](O)[C@@H]2Cc2ccc[n-]2)ccc1O
InChIInChI=1S/C36H42N3O8/c1-46-31-17-21(5-8-27(31)41)6-9-28(42)34(29(43)10-7-22-16-30(44)35(45)32(18-22)47-2)36(23-12-15-39-33(37)19-23)13-11-26(40)25(36)20-24-4-3-14-38-24/h3-5,8,12,14-19,25-26,28,34,40-42,44-45H,6-7,9-11,13,20H2,1-2H3,(H2,37,39)/q-1/t25-,26-,28+,34+,36-/m0/s1
InChIKeyDNCOIVIJZNDOSF-KNHVYNJDSA-N
XLogP3.82
TPSA189.69 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.75
LogP ≤ 53.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (4R,5R)-4-[(1S,2R,3S)-1-(2-amino-4-pyridinyl)-3-hydroxy-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,5R)-4-[(1R,2R,3R)-1-(2-amino-4-pyridinyl)-3-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 163087906
(4R,5R)-4-[(2-amino-4-pyridinyl)methyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 162794005
5-(2-amino-4-pyridinyl)-1-(3,4-dihydroxy-5-methoxyphenyl)-4-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-8-methoxyoctan-3-one
CID 162794809
4-[1-(6-amino-1,2-dihydropyridin-4-yl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 163117694
(4R,5R)-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-4-[(1S,2R,3R)-3-hydroxy-1-[6-[(6-hydroxynaphthalen-2-yl)amino]-1,2-dihydropyridin-4-yl]-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 163127420
1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-4-[1-[2-[(6-hydroxynaphthalen-2-yl)amino]-4-pyridinyl]cyclopentyl]heptan-3-one
CID 162811405
4-[(2-amino-4-pyridinyl)methyl]-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 162794807
(4R,5R)-4-[(1R,2R)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(2-methylpropoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 163178772
1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-4-[1-[2-[(6-hydroxynaphthalen-2-yl)amino]-4-pyridinyl]-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]heptan-3-one
CID 162795117
(2'S,3'S,15R,18S,19R)-15-[3,4-dihydroxy-5-(2-methylpropoxy)phenyl]-3',8-dihydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2'-(pyrrol-1-id-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(23),3(12),4,6(11),7,9,20(24),21-octaene-19,1'-cyclopentane]-17-one
CID 162887199
1-[3-[1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-pyrrol-1-id-2-ylpropyl]-4-hydroxy-5-methoxyphenyl]-4-hydroxydodecane-3,5-dione
CID 163025743
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-[3-[1-amino-6-(hydroxymethyl)-6-(pyrrol-1-id-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-3-hydroxyhexane-2,4-dione
CID 163083879

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-[(1S,2R,3S)-1-(2-amino-4-pyridinyl)-3-hydroxy-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?
The IUPAC name of (4R,5R)-4-[(1S,2R,3S)-1-(2-amino-4-pyridinyl)-3-hydroxy-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one (CID 162794792) is (4R,5R)-4-[(1S,2R,3S)-1-(2-amino-4-pyridinyl)-3-hydroxy-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one.
What is the SMILES notation for (4R,5R)-4-[(1S,2R,3S)-1-(2-amino-4-pyridinyl)-3-hydroxy-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?
The canonical SMILES for (4R,5R)-4-[(1S,2R,3S)-1-(2-amino-4-pyridinyl)-3-hydroxy-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one is COc1cc(CC[C@@H](O)[C@H](C(=O)CCc2cc(O)c(O)c(OC)c2)[C@]2(c3ccnc(N)c3)CC[C@H](O)[C@@H]2Cc2ccc[n-]2)ccc1O.
What is the InChIKey of (4R,5R)-4-[(1S,2R,3S)-1-(2-amino-4-pyridinyl)-3-hydroxy-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?
The InChIKey is DNCOIVIJZNDOSF-KNHVYNJDSA-N. The full InChI is InChI=1S/C36H42N3O8/c1-46-31-17-21(5-8-27(31)41)6-9-28(42)34(29(43)10-7-22-16-30(44)35(45)32(18-22)47-2)36(23-12-15-39-33(37)19-23)13-11-26(40)25(36)20-24-4-3-14-38-24/h3-5,8,12,14-19,25-26,28,34,40-42,44-45H,6-7,9-11,13,20H2,1-2H3,(H2,37,39)/q-1/t25-,26-,28+,34+,36-/m0/s1.
What are the key properties of (4R,5R)-4-[(1S,2R,3S)-1-(2-amino-4-pyridinyl)-3-hydroxy-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?
(4R,5R)-4-[(1S,2R,3S)-1-(2-amino-4-pyridinyl)-3-hydroxy-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one has a molecular weight of 644.75 g/mol, XLogP of 3.82, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-[(1S,2R,3S)-1-(2-amino-4-pyridinyl)-3-hydroxy-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one is sourced from PubChem (CID 162794792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).