methyl N-[(2S)-3-methyl-1-[(2S)-2-[[4-(4-methylphenyl)phenyl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C25H32N2O3 — CID 58536812

IUPACmethyl N-[(2S)-3-methyl-1-[(2S)-2-[[4-(4-methylphenyl)phenyl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1Cc1ccc(-c2ccc(C)cc2)cc1)C(C)C
InChIInChI=1S/C25H32N2O3/c1-17(2)23(26-25(29)30-4)24(28)27-15-5-6-22(27)16-19-9-13-21(14-10-19)20-11-7-18(3)8-12-20/h7-14,17,22-23H,5-6,15-16H2,1-4H3,(H,26,29)/t22-,23-/m0/s1
InChIKeyBEHZPAZPLGJCNB-GOTSBHOMSA-N
MW408.54 g/mol
LogP4.58
Rot. Bonds6

About methyl N-[(2S)-3-methyl-1-[(2S)-2-[[4-(4-methylphenyl)phenyl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-[(2S)-2-[[4-(4-methylphenyl)phenyl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 58536812) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[(2S)-2-[[4-(4-methylphenyl)phenyl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3-methyl-1-[(2S)-2-[[4-(4-methylphenyl)phenyl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID58536812
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Namemethyl N-[(2S)-3-methyl-1-[(2S)-2-[[4-(4-methylphenyl)phenyl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1Cc1ccc(-c2ccc(C)cc2)cc1)C(C)C
InChIInChI=1S/C25H32N2O3/c1-17(2)23(26-25(29)30-4)24(28)27-15-5-6-22(27)16-19-9-13-21(14-10-19)20-11-7-18(3)8-12-20/h7-14,17,22-23H,5-6,15-16H2,1-4H3,(H,26,29)/t22-,23-/m0/s1
InChIKeyBEHZPAZPLGJCNB-GOTSBHOMSA-N
XLogP4.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[[4-(4-methylphenyl)phenyl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[[4-(4-methylphenyl)phenyl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 58536812) is methyl N-[(2S)-3-methyl-1-[(2S)-2-[[4-(4-methylphenyl)phenyl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3-methyl-1-[(2S)-2-[[4-(4-methylphenyl)phenyl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3-methyl-1-[(2S)-2-[[4-(4-methylphenyl)phenyl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1Cc1ccc(-c2ccc(C)cc2)cc1)C(C)C.
What is the InChIKey of methyl N-[(2S)-3-methyl-1-[(2S)-2-[[4-(4-methylphenyl)phenyl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is BEHZPAZPLGJCNB-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-17(2)23(26-25(29)30-4)24(28)27-15-5-6-22(27)16-19-9-13-21(14-10-19)20-11-7-18(3)8-12-20/h7-14,17,22-23H,5-6,15-16H2,1-4H3,(H,26,29)/t22-,23-/m0/s1.
What are the key properties of methyl N-[(2S)-3-methyl-1-[(2S)-2-[[4-(4-methylphenyl)phenyl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-3-methyl-1-[(2S)-2-[[4-(4-methylphenyl)phenyl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 408.54 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-3-methyl-1-[(2S)-2-[[4-(4-methylphenyl)phenyl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58536812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).