(2R)-2-hydroxy-1-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4R)-4-hydroxy-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

C44H42N4O6 — CID 58490400

IUPAC(2R)-2-hydroxy-1-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4R)-4-hydroxy-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESO=C([C@H](O)c1ccccc1)N1C[C@H](O)C[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5C[C@@H](O)CN5C(=O)[C@H](O)c5ccccc5)C4)cc3)cc2)C1
InChIInChI=1S/C44H42N4O6/c49-35-21-39(47(25-35)43(53)41(51)31-7-3-1-4-8-31)37-19-33(23-45-37)29-15-11-27(12-16-29)28-13-17-30(18-14-28)34-20-38(46-24-34)40-22-36(50)26-48(40)44(54)42(52)32-9-5-2-6-10-32/h1-18,23-24,35-36,39-42,49-52H,19-22,25-26H2/t35-,36-,39+,40+,41-,42-/m1/s1
InChIKeyJDTALWQETHODHV-HEMKMFBASA-N
MW722.84 g/mol
LogP5.12
Rot. Bonds9

About (2R)-2-hydroxy-1-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4R)-4-hydroxy-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

(2R)-2-hydroxy-1-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4R)-4-hydroxy-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 58490400) has the molecular formula C44H42N4O6 and a molecular weight of 722.84 g/mol. Its IUPAC name is (2R)-2-hydroxy-1-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4R)-4-hydroxy-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name(2R)-2-hydroxy-1-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4R)-4-hydroxy-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
PubChem CID58490400
Molecular FormulaC44H42N4O6
Molecular Weight722.84 g/mol
Exact Mass722.31
IUPAC Name(2R)-2-hydroxy-1-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4R)-4-hydroxy-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESO=C([C@H](O)c1ccccc1)N1C[C@H](O)C[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5C[C@@H](O)CN5C(=O)[C@H](O)c5ccccc5)C4)cc3)cc2)C1
InChIInChI=1S/C44H42N4O6/c49-35-21-39(47(25-35)43(53)41(51)31-7-3-1-4-8-31)37-19-33(23-45-37)29-15-11-27(12-16-29)28-13-17-30(18-14-28)34-20-38(46-24-34)40-22-36(50)26-48(40)44(54)42(52)32-9-5-2-6-10-32/h1-18,23-24,35-36,39-42,49-52H,19-22,25-26H2/t35-,36-,39+,40+,41-,42-/m1/s1
InChIKeyJDTALWQETHODHV-HEMKMFBASA-N
XLogP5.12
TPSA146.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.84
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R)-2-hydroxy-1-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4R)-4-hydroxy-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone with MolForge

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Related Compounds

(2R)-2-(diethylamino)-1-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4R)-1-[2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-phenylethanone
CID 161094723
(2R)-2-(dimethylamino)-1-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-hydroxypyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-phenylethanone
CID 58490444
(2R)-2-amino-1-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4S)-4-hydroxy-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 58490710
(2R)-2-hydroxy-1-[(2S,4S)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4R)-4-hydroxy-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 148037195
(2R)-2-hydroxy-1-[(2S,4S)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4S)-4-hydroxy-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 148037196
(2R)-2-(dimethylamino)-1-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-hydroxypyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-phenylethanone
CID 152861979

Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-1-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4R)-4-hydroxy-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The IUPAC name of (2R)-2-hydroxy-1-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4R)-4-hydroxy-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (CID 58490400) is (2R)-2-hydroxy-1-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4R)-4-hydroxy-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for (2R)-2-hydroxy-1-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4R)-4-hydroxy-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The canonical SMILES for (2R)-2-hydroxy-1-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4R)-4-hydroxy-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is O=C([C@H](O)c1ccccc1)N1C[C@H](O)C[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5C[C@@H](O)CN5C(=O)[C@H](O)c5ccccc5)C4)cc3)cc2)C1.
What is the InChIKey of (2R)-2-hydroxy-1-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4R)-4-hydroxy-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is JDTALWQETHODHV-HEMKMFBASA-N. The full InChI is InChI=1S/C44H42N4O6/c49-35-21-39(47(25-35)43(53)41(51)31-7-3-1-4-8-31)37-19-33(23-45-37)29-15-11-27(12-16-29)28-13-17-30(18-14-28)34-20-38(46-24-34)40-22-36(50)26-48(40)44(54)42(52)32-9-5-2-6-10-32/h1-18,23-24,35-36,39-42,49-52H,19-22,25-26H2/t35-,36-,39+,40+,41-,42-/m1/s1.
What are the key properties of (2R)-2-hydroxy-1-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4R)-4-hydroxy-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
(2R)-2-hydroxy-1-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4R)-4-hydroxy-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 722.84 g/mol, XLogP of 5.12, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-1-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4R)-4-hydroxy-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 58490400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).