[(2S)-1-[(2S)-2-[[(1S)-1,2-diphenylethyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanium dichloride

C25H34Cl2N3O2- — CID 158486076

IUPAC[(2S)-1-[(2S)-2-[[(1S)-1,2-diphenylethyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanium dichloride
SMILESCC(C)C[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)c1ccccc1.[Cl-].[Cl-]
InChIInChI=1S/C25H33N3O2.2ClH/c1-18(2)16-21(26)25(30)28-15-9-14-23(28)24(29)27-22(20-12-7-4-8-13-20)17-19-10-5-3-6-11-19;;/h3-8,10-13,18,21-23H,9,14-17,26H2,1-2H3,(H,27,29);2*1H/p-1/t21-,22-,23-;;/m0../s1
InChIKeyMLMOJFCVIDISRV-XQCXOTTHSA-M
MW479.47 g/mol
LogP-3.26
Rot. Bonds8

About [(2S)-1-[(2S)-2-[[(1S)-1,2-diphenylethyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanium dichloride

[(2S)-1-[(2S)-2-[[(1S)-1,2-diphenylethyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanium dichloride (PubChem CID 158486076) has the molecular formula C25H34Cl2N3O2- and a molecular weight of 479.47 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[[(1S)-1,2-diphenylethyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanium dichloride.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-[[(1S)-1,2-diphenylethyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanium dichloride
PubChem CID158486076
Molecular FormulaC25H34Cl2N3O2-
Molecular Weight479.47 g/mol
Exact Mass478.20
IUPAC Name[(2S)-1-[(2S)-2-[[(1S)-1,2-diphenylethyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanium dichloride
SMILESCC(C)C[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)c1ccccc1.[Cl-].[Cl-]
InChIInChI=1S/C25H33N3O2.2ClH/c1-18(2)16-21(26)25(30)28-15-9-14-23(28)24(29)27-22(20-12-7-4-8-13-20)17-19-10-5-3-6-11-19;;/h3-8,10-13,18,21-23H,9,14-17,26H2,1-2H3,(H,27,29);2*1H/p-1/t21-,22-,23-;;/m0../s1
InChIKeyMLMOJFCVIDISRV-XQCXOTTHSA-M
XLogP-3.26
TPSA77.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.47
LogP ≤ 5-3.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 71548717
tert-butyl N-[4-methyl-1-oxo-1-[2-[(1-phenyl-2-pyridin-2-ylethyl)carbamoyl]pyrrolidin-1-yl]pentan-2-yl]carbamate
CID 123791716
2-[[1-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 23112845
[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(2S)-2-[[(1S)-1-phenyl-2-pyridin-1-ium-2-ylethyl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]azanium dichloride
CID 122572978
2-[[1-[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 18300229
(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 11902969
(2S)-2-amino-4-methyl-1-[(2S)-2-[1-[[(1S)-1-phenyl-2-pyridin-2-ylethyl]amino]ethenyl]pyrrolidin-1-yl]pentan-1-one
CID 166762831
1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-(1-phenyl-2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide
CID 122572977
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18300203
2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18223326
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18300211
1-(2-aminopropanoyl)-N-benzhydrylpyrrolidine-2-carboxamide
CID 166861237

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[[(1S)-1,2-diphenylethyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanium dichloride?
The IUPAC name of [(2S)-1-[(2S)-2-[[(1S)-1,2-diphenylethyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanium dichloride (CID 158486076) is [(2S)-1-[(2S)-2-[[(1S)-1,2-diphenylethyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanium dichloride.
What is the SMILES notation for [(2S)-1-[(2S)-2-[[(1S)-1,2-diphenylethyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanium dichloride?
The canonical SMILES for [(2S)-1-[(2S)-2-[[(1S)-1,2-diphenylethyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanium dichloride is CC(C)C[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)c1ccccc1.[Cl-].[Cl-].
What is the InChIKey of [(2S)-1-[(2S)-2-[[(1S)-1,2-diphenylethyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanium dichloride?
The InChIKey is MLMOJFCVIDISRV-XQCXOTTHSA-M. The full InChI is InChI=1S/C25H33N3O2.2ClH/c1-18(2)16-21(26)25(30)28-15-9-14-23(28)24(29)27-22(20-12-7-4-8-13-20)17-19-10-5-3-6-11-19;;/h3-8,10-13,18,21-23H,9,14-17,26H2,1-2H3,(H,27,29);2*1H/p-1/t21-,22-,23-;;/m0../s1.
What are the key properties of [(2S)-1-[(2S)-2-[[(1S)-1,2-diphenylethyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanium dichloride?
[(2S)-1-[(2S)-2-[[(1S)-1,2-diphenylethyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanium dichloride has a molecular weight of 479.47 g/mol, XLogP of -3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-[[(1S)-1,2-diphenylethyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanium dichloride is sourced from PubChem (CID 158486076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).