3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione

C29H28N2O3 — CID 102304811

IUPAC3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCCc2ccccc2)c(N2CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c1=O
InChIInChI=1S/C29H28N2O3/c32-27-25(30-19-18-21-11-4-1-5-12-21)26(28(27)33)31-20-10-17-24(31)29(34,22-13-6-2-7-14-22)23-15-8-3-9-16-23/h1-9,11-16,24,30,34H,10,17-20H2/t24-/m0/s1
InChIKeyBNDXMOIJMLGIDC-DEOSSOPVSA-N
MW452.55 g/mol
LogP3.84
Rot. Bonds8

About 3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione

3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 102304811) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is 3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione
PubChem CID102304811
Molecular FormulaC29H28N2O3
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Name3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCCc2ccccc2)c(N2CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c1=O
InChIInChI=1S/C29H28N2O3/c32-27-25(30-19-18-21-11-4-1-5-12-21)26(28(27)33)31-20-10-17-24(31)29(34,22-13-6-2-7-14-22)23-15-8-3-9-16-23/h1-9,11-16,24,30,34H,10,17-20H2/t24-/m0/s1
InChIKeyBNDXMOIJMLGIDC-DEOSSOPVSA-N
XLogP3.84
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

diphenyl-[(2S,3R)-3-phenylpyrrolidin-2-yl]methanol
CID 102038889
3-[(1-Amino-3-cyclohexylpropan-2-yl)amino]-4-[3-(1-hydroxy-1-phenylheptyl)piperidin-1-yl]cyclobut-3-ene-1,2-dione
CID 11627616
3-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]amino]-4-[(3R)-3-[(1S)-1-hydroxy-1-phenylheptyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
CID 57544945
(Z)-3-[[4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]amino]prop-2-enamide
CID 70930410
(Z)-3-[[(E)-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-oxobut-2-enyl]amino]prop-2-enamide
CID 70930436
3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(1S)-1-hydroxy-1-phenylheptyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
CID 87304104
3-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]amino]-4-[3-(1-hydroxy-1-phenylheptyl)piperidin-1-yl]cyclobut-3-ene-1,2-dione
CID 87544483
[(2R)-1-benzylpyrrolidin-1-ium-2-yl]-diphenylmethanol
CID 6978492
[(2S)-1-benzylpyrrolidin-1-ium-2-yl]-diphenylmethanol
CID 6978493
3,4-bis[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 11308302
3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-sulfanylcyclobut-3-ene-1,2-dione
CID 11394440
3-(benzylamino)-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione
CID 15536682

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione (CID 102304811) is 3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione is O=c1c(NCCc2ccccc2)c(N2CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c1=O.
What is the InChIKey of 3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is BNDXMOIJMLGIDC-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H28N2O3/c32-27-25(30-19-18-21-11-4-1-5-12-21)26(28(27)33)31-20-10-17-24(31)29(34,22-13-6-2-7-14-22)23-15-8-3-9-16-23/h1-9,11-16,24,30,34H,10,17-20H2/t24-/m0/s1.
What are the key properties of 3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione?
3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 452.55 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 102304811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).