(3S,5S)-5-[4-[4-[4-[2-[(2S,4S)-4-hydroxypyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-3-ol;methane

C29H34N4O2 — CID 158457269

IUPAC(3S,5S)-5-[4-[4-[4-[2-[(2S,4S)-4-hydroxypyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-3-ol;methane
SMILESC.O[C@@H]1CN[C@H](C2=NC=C(c3ccc(-c4ccc(C5=CN=C([C@@H]6C[C@H](O)CN6)C5)cc4)cc3)C2)C1
InChIInChI=1S/C28H30N4O2.CH4/c33-23-11-27(31-15-23)25-9-21(13-29-25)19-5-1-17(2-6-19)18-3-7-20(8-4-18)22-10-26(30-14-22)28-12-24(34)16-32-28;/h1-8,13-14,23-24,27-28,31-34H,9-12,15-16H2;1H4/t23-,24-,27-,28-;/m0./s1
InChIKeyHESMPKGNROCBBU-ZVVAKTMDSA-N
MW470.62 g/mol
LogP3.81
Rot. Bonds5

About (3S,5S)-5-[4-[4-[4-[2-[(2S,4S)-4-hydroxypyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-3-ol;methane

(3S,5S)-5-[4-[4-[4-[2-[(2S,4S)-4-hydroxypyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-3-ol;methane (PubChem CID 158457269) has the molecular formula C29H34N4O2 and a molecular weight of 470.62 g/mol. Its IUPAC name is (3S,5S)-5-[4-[4-[4-[2-[(2S,4S)-4-hydroxypyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-3-ol;methane.

Molecular Properties

Compound Name(3S,5S)-5-[4-[4-[4-[2-[(2S,4S)-4-hydroxypyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-3-ol;methane
PubChem CID158457269
Molecular FormulaC29H34N4O2
Molecular Weight470.62 g/mol
Exact Mass470.27
IUPAC Name(3S,5S)-5-[4-[4-[4-[2-[(2S,4S)-4-hydroxypyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-3-ol;methane
SMILESC.O[C@@H]1CN[C@H](C2=NC=C(c3ccc(-c4ccc(C5=CN=C([C@@H]6C[C@H](O)CN6)C5)cc4)cc3)C2)C1
InChIInChI=1S/C28H30N4O2.CH4/c33-23-11-27(31-15-23)25-9-21(13-29-25)19-5-1-17(2-6-19)18-3-7-20(8-4-18)22-10-26(30-14-22)28-12-24(34)16-32-28;/h1-8,13-14,23-24,27-28,31-34H,9-12,15-16H2;1H4/t23-,24-,27-,28-;/m0./s1
InChIKeyHESMPKGNROCBBU-ZVVAKTMDSA-N
XLogP3.81
TPSA89.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S,5S)-5-[4-[4-[4-[2-[(2S,4S)-4-hydroxypyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-3-ol;methane with MolForge

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Related Compounds

(3R,5S)-5-[4-[4-[4-[2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-3-ol
CID 58490418
(5S)-5-[4-[4-[4-[2-[(2S,4S)-4-hydroxypyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-3-ol
CID 58490517
tert-butyl (2S,4S)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58490568
(3S,5S)-5-[4-[4-[4-[2-[(2S,4S)-4-hydroxypyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-3-ol
CID 147737928
(3R,5S)-5-[4-[4-[4-[2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-3-ol;methane
CID 158457268
(3R,5S)-5-[3-(naphthalen-2-ylmethyl)-3H-pyrrol-2-yl]pyrrolidin-3-ol
CID 169620051

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[4-[4-[4-[2-[(2S,4S)-4-hydroxypyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-3-ol;methane?
The IUPAC name of (3S,5S)-5-[4-[4-[4-[2-[(2S,4S)-4-hydroxypyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-3-ol;methane (CID 158457269) is (3S,5S)-5-[4-[4-[4-[2-[(2S,4S)-4-hydroxypyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-3-ol;methane.
What is the SMILES notation for (3S,5S)-5-[4-[4-[4-[2-[(2S,4S)-4-hydroxypyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-3-ol;methane?
The canonical SMILES for (3S,5S)-5-[4-[4-[4-[2-[(2S,4S)-4-hydroxypyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-3-ol;methane is C.O[C@@H]1CN[C@H](C2=NC=C(c3ccc(-c4ccc(C5=CN=C([C@@H]6C[C@H](O)CN6)C5)cc4)cc3)C2)C1.
What is the InChIKey of (3S,5S)-5-[4-[4-[4-[2-[(2S,4S)-4-hydroxypyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-3-ol;methane?
The InChIKey is HESMPKGNROCBBU-ZVVAKTMDSA-N. The full InChI is InChI=1S/C28H30N4O2.CH4/c33-23-11-27(31-15-23)25-9-21(13-29-25)19-5-1-17(2-6-19)18-3-7-20(8-4-18)22-10-26(30-14-22)28-12-24(34)16-32-28;/h1-8,13-14,23-24,27-28,31-34H,9-12,15-16H2;1H4/t23-,24-,27-,28-;/m0./s1.
What are the key properties of (3S,5S)-5-[4-[4-[4-[2-[(2S,4S)-4-hydroxypyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-3-ol;methane?
(3S,5S)-5-[4-[4-[4-[2-[(2S,4S)-4-hydroxypyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-3-ol;methane has a molecular weight of 470.62 g/mol, XLogP of 3.81, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-[4-[4-[4-[2-[(2S,4S)-4-hydroxypyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-3-ol;methane is sourced from PubChem (CID 158457269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).