(1R,3R)-5-[3-[(3R)-3-(2-amino-4-pyridinyl)-3-(1-pyrrol-1-id-2-ylcyclopentyl)propoxy]-4-hydroxyphenyl]-1-[(1R,4R)-4-ethylcycloheptyl]pentane-1,3-diol

C37H52N3O4- — CID 162791597

IUPAC(1R,3R)-5-[3-[(3R)-3-(2-amino-4-pyridinyl)-3-(1-pyrrol-1-id-2-ylcyclopentyl)propoxy]-4-hydroxyphenyl]-1-[(1R,4R)-4-ethylcycloheptyl]pentane-1,3-diol
SMILESCC[C@@H]1CCC[C@@H]([C@H](O)C[C@H](O)CCc2ccc(O)c(OCC[C@H](c3ccnc(N)c3)C3(c4ccc[n-]4)CCCC3)c2)CC1
InChIInChI=1S/C37H52N3O4/c1-2-26-7-5-8-28(13-10-26)33(43)25-30(41)14-11-27-12-15-32(42)34(23-27)44-22-17-31(29-16-21-40-36(38)24-29)37(18-3-4-19-37)35-9-6-20-39-35/h6,9,12,15-16,20-21,23-24,26,28,30-31,33,41-43H,2-5,7-8,10-11,13-14,17-19,22,25H2,1H3,(H2,38,40)/q-1/t26-,28-,30-,31-,33-/m1/s1
InChIKeyDCRYPYHEEWMVBB-WMZMSHQWSA-N
MW602.84 g/mol
LogP7.04
Rot. Bonds14

About (1R,3R)-5-[3-[(3R)-3-(2-amino-4-pyridinyl)-3-(1-pyrrol-1-id-2-ylcyclopentyl)propoxy]-4-hydroxyphenyl]-1-[(1R,4R)-4-ethylcycloheptyl]pentane-1,3-diol

(1R,3R)-5-[3-[(3R)-3-(2-amino-4-pyridinyl)-3-(1-pyrrol-1-id-2-ylcyclopentyl)propoxy]-4-hydroxyphenyl]-1-[(1R,4R)-4-ethylcycloheptyl]pentane-1,3-diol (PubChem CID 162791597) has the molecular formula C37H52N3O4- and a molecular weight of 602.84 g/mol. Its IUPAC name is (1R,3R)-5-[3-[(3R)-3-(2-amino-4-pyridinyl)-3-(1-pyrrol-1-id-2-ylcyclopentyl)propoxy]-4-hydroxyphenyl]-1-[(1R,4R)-4-ethylcycloheptyl]pentane-1,3-diol.

Molecular Properties

Compound Name(1R,3R)-5-[3-[(3R)-3-(2-amino-4-pyridinyl)-3-(1-pyrrol-1-id-2-ylcyclopentyl)propoxy]-4-hydroxyphenyl]-1-[(1R,4R)-4-ethylcycloheptyl]pentane-1,3-diol
PubChem CID162791597
Molecular FormulaC37H52N3O4-
Molecular Weight602.84 g/mol
Exact Mass602.40
IUPAC Name(1R,3R)-5-[3-[(3R)-3-(2-amino-4-pyridinyl)-3-(1-pyrrol-1-id-2-ylcyclopentyl)propoxy]-4-hydroxyphenyl]-1-[(1R,4R)-4-ethylcycloheptyl]pentane-1,3-diol
SMILESCC[C@@H]1CCC[C@@H]([C@H](O)C[C@H](O)CCc2ccc(O)c(OCC[C@H](c3ccnc(N)c3)C3(c4ccc[n-]4)CCCC3)c2)CC1
InChIInChI=1S/C37H52N3O4/c1-2-26-7-5-8-28(13-10-26)33(43)25-30(41)14-11-27-12-15-32(42)34(23-27)44-22-17-31(29-16-21-40-36(38)24-29)37(18-3-4-19-37)35-9-6-20-39-35/h6,9,12,15-16,20-21,23-24,26,28,30-31,33,41-43H,2-5,7-8,10-11,13-14,17-19,22,25H2,1H3,(H2,38,40)/q-1/t26-,28-,30-,31-,33-/m1/s1
InChIKeyDCRYPYHEEWMVBB-WMZMSHQWSA-N
XLogP7.04
TPSA122.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.84
LogP ≤ 57.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1R,3R)-5-[3-[(3R)-3-(2-amino-4-pyridinyl)-3-(1-pyrrol-1-id-2-ylcyclopentyl)propoxy]-4-hydroxyphenyl]-1-[(1R,4R)-4-ethylcycloheptyl]pentane-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R)-5-[3-[(3R)-3-(2-amino-4-pyridinyl)-3-(1-pyrrol-1-id-2-ylcyclopentyl)propoxy]-4-hydroxyphenyl]-1-[(1R,4R)-4-ethylcycloheptyl]pentane-1,3-diol?
The IUPAC name of (1R,3R)-5-[3-[(3R)-3-(2-amino-4-pyridinyl)-3-(1-pyrrol-1-id-2-ylcyclopentyl)propoxy]-4-hydroxyphenyl]-1-[(1R,4R)-4-ethylcycloheptyl]pentane-1,3-diol (CID 162791597) is (1R,3R)-5-[3-[(3R)-3-(2-amino-4-pyridinyl)-3-(1-pyrrol-1-id-2-ylcyclopentyl)propoxy]-4-hydroxyphenyl]-1-[(1R,4R)-4-ethylcycloheptyl]pentane-1,3-diol.
What is the SMILES notation for (1R,3R)-5-[3-[(3R)-3-(2-amino-4-pyridinyl)-3-(1-pyrrol-1-id-2-ylcyclopentyl)propoxy]-4-hydroxyphenyl]-1-[(1R,4R)-4-ethylcycloheptyl]pentane-1,3-diol?
The canonical SMILES for (1R,3R)-5-[3-[(3R)-3-(2-amino-4-pyridinyl)-3-(1-pyrrol-1-id-2-ylcyclopentyl)propoxy]-4-hydroxyphenyl]-1-[(1R,4R)-4-ethylcycloheptyl]pentane-1,3-diol is CC[C@@H]1CCC[C@@H]([C@H](O)C[C@H](O)CCc2ccc(O)c(OCC[C@H](c3ccnc(N)c3)C3(c4ccc[n-]4)CCCC3)c2)CC1.
What is the InChIKey of (1R,3R)-5-[3-[(3R)-3-(2-amino-4-pyridinyl)-3-(1-pyrrol-1-id-2-ylcyclopentyl)propoxy]-4-hydroxyphenyl]-1-[(1R,4R)-4-ethylcycloheptyl]pentane-1,3-diol?
The InChIKey is DCRYPYHEEWMVBB-WMZMSHQWSA-N. The full InChI is InChI=1S/C37H52N3O4/c1-2-26-7-5-8-28(13-10-26)33(43)25-30(41)14-11-27-12-15-32(42)34(23-27)44-22-17-31(29-16-21-40-36(38)24-29)37(18-3-4-19-37)35-9-6-20-39-35/h6,9,12,15-16,20-21,23-24,26,28,30-31,33,41-43H,2-5,7-8,10-11,13-14,17-19,22,25H2,1H3,(H2,38,40)/q-1/t26-,28-,30-,31-,33-/m1/s1.
What are the key properties of (1R,3R)-5-[3-[(3R)-3-(2-amino-4-pyridinyl)-3-(1-pyrrol-1-id-2-ylcyclopentyl)propoxy]-4-hydroxyphenyl]-1-[(1R,4R)-4-ethylcycloheptyl]pentane-1,3-diol?
(1R,3R)-5-[3-[(3R)-3-(2-amino-4-pyridinyl)-3-(1-pyrrol-1-id-2-ylcyclopentyl)propoxy]-4-hydroxyphenyl]-1-[(1R,4R)-4-ethylcycloheptyl]pentane-1,3-diol has a molecular weight of 602.84 g/mol, XLogP of 7.04, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-5-[3-[(3R)-3-(2-amino-4-pyridinyl)-3-(1-pyrrol-1-id-2-ylcyclopentyl)propoxy]-4-hydroxyphenyl]-1-[(1R,4R)-4-ethylcycloheptyl]pentane-1,3-diol is sourced from PubChem (CID 162791597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).