N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N,3-dimethyl-2-phenylbutanamide;hydrochloride

C24H33ClN2O2 — CID 45262656

IUPACN-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N,3-dimethyl-2-phenylbutanamide;hydrochloride
SMILESCC(C)C(C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)c1ccccc1.Cl
InChIInChI=1S/C24H32N2O2.ClH/c1-18(2)23(20-12-8-5-9-13-20)24(28)25(3)22(19-10-6-4-7-11-19)17-26-15-14-21(27)16-26;/h4-13,18,21-23,27H,14-17H2,1-3H3;1H/t21-,22+,23?;/m0./s1
InChIKeyCPNIKUNDYPRWOA-DWBMBBFHSA-N
MW416.99 g/mol
LogP4.11
Rot. Bonds7

About N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N,3-dimethyl-2-phenylbutanamide;hydrochloride

N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N,3-dimethyl-2-phenylbutanamide;hydrochloride (PubChem CID 45262656) has the molecular formula C24H33ClN2O2 and a molecular weight of 416.99 g/mol. Its IUPAC name is N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N,3-dimethyl-2-phenylbutanamide;hydrochloride.

Molecular Properties

Compound NameN-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N,3-dimethyl-2-phenylbutanamide;hydrochloride
PubChem CID45262656
Molecular FormulaC24H33ClN2O2
Molecular Weight416.99 g/mol
Exact Mass416.22
IUPAC NameN-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N,3-dimethyl-2-phenylbutanamide;hydrochloride
SMILESCC(C)C(C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)c1ccccc1.Cl
InChIInChI=1S/C24H32N2O2.ClH/c1-18(2)23(20-12-8-5-9-13-20)24(28)25(3)22(19-10-6-4-7-11-19)17-26-15-14-21(27)16-26;/h4-13,18,21-23,27H,14-17H2,1-3H3;1H/t21-,22+,23?;/m0./s1
InChIKeyCPNIKUNDYPRWOA-DWBMBBFHSA-N
XLogP4.11
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.99
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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(S)-3-(3,4-Dichloro-phenyl)-1-[(S)-2-((S)-3-hydroxy-pyrrolidin-1-yl)-1-phenyl-ethyl]-1,3,4,7-tetrahydro-azepin-2-one
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CID 23594230
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-[3-(methanesulfonamido)propyl]phenyl]-N-methylacetamide
CID 23594232
2-(2-aminophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N,3-dimethyl-2-phenylbutanamide;hydrochloride?
The IUPAC name of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N,3-dimethyl-2-phenylbutanamide;hydrochloride (CID 45262656) is N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N,3-dimethyl-2-phenylbutanamide;hydrochloride.
What is the SMILES notation for N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N,3-dimethyl-2-phenylbutanamide;hydrochloride?
The canonical SMILES for N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N,3-dimethyl-2-phenylbutanamide;hydrochloride is CC(C)C(C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)c1ccccc1.Cl.
What is the InChIKey of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N,3-dimethyl-2-phenylbutanamide;hydrochloride?
The InChIKey is CPNIKUNDYPRWOA-DWBMBBFHSA-N. The full InChI is InChI=1S/C24H32N2O2.ClH/c1-18(2)23(20-12-8-5-9-13-20)24(28)25(3)22(19-10-6-4-7-11-19)17-26-15-14-21(27)16-26;/h4-13,18,21-23,27H,14-17H2,1-3H3;1H/t21-,22+,23?;/m0./s1.
What are the key properties of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N,3-dimethyl-2-phenylbutanamide;hydrochloride?
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N,3-dimethyl-2-phenylbutanamide;hydrochloride has a molecular weight of 416.99 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N,3-dimethyl-2-phenylbutanamide;hydrochloride is sourced from PubChem (CID 45262656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).