(5S)-1-benzhydryl-5-[(1R)-2-[di(butan-2-yl)amino]-1-hydroxyethyl]pyrrolidin-2-one

C27H38N2O2 — CID 18641383

IUPAC(5S)-1-benzhydryl-5-[(1R)-2-[di(butan-2-yl)amino]-1-hydroxyethyl]pyrrolidin-2-one
SMILESCCC(C)N(C[C@@H](O)[C@@H]1CCC(=O)N1C(c1ccccc1)c1ccccc1)C(C)CC
InChIInChI=1S/C27H38N2O2/c1-5-20(3)28(21(4)6-2)19-25(30)24-17-18-26(31)29(24)27(22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,20-21,24-25,27,30H,5-6,17-19H2,1-4H3/t20?,21?,24-,25+/m0/s1
InChIKeyOACANTZALOQCCZ-JNNLDFGZSA-N
MW422.61 g/mol
LogP5.03
Rot. Bonds10

About (5S)-1-benzhydryl-5-[(1R)-2-[di(butan-2-yl)amino]-1-hydroxyethyl]pyrrolidin-2-one

(5S)-1-benzhydryl-5-[(1R)-2-[di(butan-2-yl)amino]-1-hydroxyethyl]pyrrolidin-2-one (PubChem CID 18641383) has the molecular formula C27H38N2O2 and a molecular weight of 422.61 g/mol. Its IUPAC name is (5S)-1-benzhydryl-5-[(1R)-2-[di(butan-2-yl)amino]-1-hydroxyethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-benzhydryl-5-[(1R)-2-[di(butan-2-yl)amino]-1-hydroxyethyl]pyrrolidin-2-one
PubChem CID18641383
Molecular FormulaC27H38N2O2
Molecular Weight422.61 g/mol
Exact Mass422.29
IUPAC Name(5S)-1-benzhydryl-5-[(1R)-2-[di(butan-2-yl)amino]-1-hydroxyethyl]pyrrolidin-2-one
SMILESCCC(C)N(C[C@@H](O)[C@@H]1CCC(=O)N1C(c1ccccc1)c1ccccc1)C(C)CC
InChIInChI=1S/C27H38N2O2/c1-5-20(3)28(21(4)6-2)19-25(30)24-17-18-26(31)29(24)27(22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,20-21,24-25,27,30H,5-6,17-19H2,1-4H3/t20?,21?,24-,25+/m0/s1
InChIKeyOACANTZALOQCCZ-JNNLDFGZSA-N
XLogP5.03
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-benzhydryl-5-[(1R)-2-[di(butan-2-yl)amino]-1-hydroxyethyl]pyrrolidin-2-one?
The IUPAC name of (5S)-1-benzhydryl-5-[(1R)-2-[di(butan-2-yl)amino]-1-hydroxyethyl]pyrrolidin-2-one (CID 18641383) is (5S)-1-benzhydryl-5-[(1R)-2-[di(butan-2-yl)amino]-1-hydroxyethyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-1-benzhydryl-5-[(1R)-2-[di(butan-2-yl)amino]-1-hydroxyethyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-1-benzhydryl-5-[(1R)-2-[di(butan-2-yl)amino]-1-hydroxyethyl]pyrrolidin-2-one is CCC(C)N(C[C@@H](O)[C@@H]1CCC(=O)N1C(c1ccccc1)c1ccccc1)C(C)CC.
What is the InChIKey of (5S)-1-benzhydryl-5-[(1R)-2-[di(butan-2-yl)amino]-1-hydroxyethyl]pyrrolidin-2-one?
The InChIKey is OACANTZALOQCCZ-JNNLDFGZSA-N. The full InChI is InChI=1S/C27H38N2O2/c1-5-20(3)28(21(4)6-2)19-25(30)24-17-18-26(31)29(24)27(22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,20-21,24-25,27,30H,5-6,17-19H2,1-4H3/t20?,21?,24-,25+/m0/s1.
What are the key properties of (5S)-1-benzhydryl-5-[(1R)-2-[di(butan-2-yl)amino]-1-hydroxyethyl]pyrrolidin-2-one?
(5S)-1-benzhydryl-5-[(1R)-2-[di(butan-2-yl)amino]-1-hydroxyethyl]pyrrolidin-2-one has a molecular weight of 422.61 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-benzhydryl-5-[(1R)-2-[di(butan-2-yl)amino]-1-hydroxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 18641383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).