(4R)-1-[3-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexyl-4-hydroxyundecane-3,5-dione

C37H51N3O6 — CID 162793859

IUPAC(4R)-1-[3-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexyl-4-hydroxyundecane-3,5-dione
SMILESCOc1cc(CCC(=O)[C@H](O)C(=O)CCCCCCC2CCCCC2)cc([C@@H](c2ccnc(N)c2)[C@H](CO)Cc2ccc[nH]2)c1O
InChIInChI=1S/C37H51N3O6/c1-46-33-21-26(15-16-32(43)37(45)31(42)14-8-3-2-5-10-25-11-6-4-7-12-25)20-30(36(33)44)35(27-17-19-40-34(38)23-27)28(24-41)22-29-13-9-18-39-29/h9,13,17-21,23,25,28,35,37,39,41,44-45H,2-8,10-12,14-16,22,24H2,1H3,(H2,38,40)/t28-,35-,37+/m0/s1
InChIKeyXWIJHUNRMVDOQP-QUQGEDSUSA-N
MW633.83 g/mol
LogP6.04
Rot. Bonds19

About (4R)-1-[3-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexyl-4-hydroxyundecane-3,5-dione

(4R)-1-[3-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexyl-4-hydroxyundecane-3,5-dione (PubChem CID 162793859) has the molecular formula C37H51N3O6 and a molecular weight of 633.83 g/mol. Its IUPAC name is (4R)-1-[3-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexyl-4-hydroxyundecane-3,5-dione.

Molecular Properties

Compound Name(4R)-1-[3-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexyl-4-hydroxyundecane-3,5-dione
PubChem CID162793859
Molecular FormulaC37H51N3O6
Molecular Weight633.83 g/mol
Exact Mass633.38
IUPAC Name(4R)-1-[3-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexyl-4-hydroxyundecane-3,5-dione
SMILESCOc1cc(CCC(=O)[C@H](O)C(=O)CCCCCCC2CCCCC2)cc([C@@H](c2ccnc(N)c2)[C@H](CO)Cc2ccc[nH]2)c1O
InChIInChI=1S/C37H51N3O6/c1-46-33-21-26(15-16-32(43)37(45)31(42)14-8-3-2-5-10-25-11-6-4-7-12-25)20-30(36(33)44)35(27-17-19-40-34(38)23-27)28(24-41)22-29-13-9-18-39-29/h9,13,17-21,23,25,28,35,37,39,41,44-45H,2-8,10-12,14-16,22,24H2,1H3,(H2,38,40)/t28-,35-,37+/m0/s1
InChIKeyXWIJHUNRMVDOQP-QUQGEDSUSA-N
XLogP6.04
TPSA158.76 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.83
LogP ≤ 56.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4R)-1-[3-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexyl-4-hydroxyundecane-3,5-dione with MolForge

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Related Compounds

1-[3-[1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-pyrrol-1-id-2-ylpropyl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexylundecane-3,5-dione
CID 162876867
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-[3-[1-(6-amino-1,2-dihydropyridin-4-yl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexylundecane-3,5-dione
CID 163143711
1-[3-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-[(5-ethyl-1H-pyrrol-2-yl)methyl]-3-hydroxypropyl]-4-hydroxy-5-methoxyphenyl]dodecane-3,5-dione
CID 162794622
(4S,9S)-1-[3-[(1R,2R)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-4-hydroxy-9-(hydroxymethyl)dodecane-3,5-dione
CID 163169886
1-[3-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-pyrrol-1-id-2-ylpropyl]-4-hydroxy-5-methoxyphenyl]-14-hydroxytetradecane-3,5-dione
CID 162793476
(4R)-1-[3-[(5R,6S)-1-amino-6-(hydroxymethyl)-6-(pyrrol-1-id-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexyl-4-hydroxyundecane-3,5-dione
CID 163022370
1-[3-[1-amino-6-(hydroxymethyl)-6-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-4,14-dihydroxytetradecane-3,5-dione
CID 163176951
1-[3-[1-amino-6-(hydroxymethyl)-6-(1H-pyrrol-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-4-hydroxy-9-(hydroxymethyl)dodecane-3,5-dione
CID 163067114
1-[3-[1-amino-6-(hydroxymethyl)-6-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-4-hydroxydodecane-3,5-dione
CID 163151543
(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
1-[3-[(5R,6R)-1-amino-6-(hydroxymethyl)-6-(1H-pyrrol-2-ylmethyl)-7,8-dihydro-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]dodecane-3,5-dione
CID 162793863

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[3-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexyl-4-hydroxyundecane-3,5-dione?
The IUPAC name of (4R)-1-[3-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexyl-4-hydroxyundecane-3,5-dione (CID 162793859) is (4R)-1-[3-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexyl-4-hydroxyundecane-3,5-dione.
What is the SMILES notation for (4R)-1-[3-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexyl-4-hydroxyundecane-3,5-dione?
The canonical SMILES for (4R)-1-[3-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexyl-4-hydroxyundecane-3,5-dione is COc1cc(CCC(=O)[C@H](O)C(=O)CCCCCCC2CCCCC2)cc([C@@H](c2ccnc(N)c2)[C@H](CO)Cc2ccc[nH]2)c1O.
What is the InChIKey of (4R)-1-[3-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexyl-4-hydroxyundecane-3,5-dione?
The InChIKey is XWIJHUNRMVDOQP-QUQGEDSUSA-N. The full InChI is InChI=1S/C37H51N3O6/c1-46-33-21-26(15-16-32(43)37(45)31(42)14-8-3-2-5-10-25-11-6-4-7-12-25)20-30(36(33)44)35(27-17-19-40-34(38)23-27)28(24-41)22-29-13-9-18-39-29/h9,13,17-21,23,25,28,35,37,39,41,44-45H,2-8,10-12,14-16,22,24H2,1H3,(H2,38,40)/t28-,35-,37+/m0/s1.
What are the key properties of (4R)-1-[3-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexyl-4-hydroxyundecane-3,5-dione?
(4R)-1-[3-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexyl-4-hydroxyundecane-3,5-dione has a molecular weight of 633.83 g/mol, XLogP of 6.04, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[3-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexyl-4-hydroxyundecane-3,5-dione is sourced from PubChem (CID 162793859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).