methyl N-[(2S)-1-[(2S)-2-[2-(6-bromonaphthalen-2-yl)acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C23H27BrN2O4 — CID 58316142

IUPACmethyl N-[(2S)-1-[(2S)-2-[2-(6-bromonaphthalen-2-yl)acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc2cc(Br)ccc2c1)C(C)C
InChIInChI=1S/C23H27BrN2O4/c1-14(2)21(25-23(29)30-3)22(28)26-10-4-5-19(26)20(27)12-15-6-7-17-13-18(24)9-8-16(17)11-15/h6-9,11,13-14,19,21H,4-5,10,12H2,1-3H3,(H,25,29)/t19-,21-/m0/s1
InChIKeyHIYOIXFELLNKEE-FPOVZHCZSA-N
MW475.38 g/mol
LogP4.09
Rot. Bonds6

About methyl N-[(2S)-1-[(2S)-2-[2-(6-bromonaphthalen-2-yl)acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[2-(6-bromonaphthalen-2-yl)acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58316142) has the molecular formula C23H27BrN2O4 and a molecular weight of 475.38 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[2-(6-bromonaphthalen-2-yl)acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[2-(6-bromonaphthalen-2-yl)acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID58316142
Molecular FormulaC23H27BrN2O4
Molecular Weight475.38 g/mol
Exact Mass474.12
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[2-(6-bromonaphthalen-2-yl)acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc2cc(Br)ccc2c1)C(C)C
InChIInChI=1S/C23H27BrN2O4/c1-14(2)21(25-23(29)30-3)22(28)26-10-4-5-19(26)20(27)12-15-6-7-17-13-18(24)9-8-16(17)11-15/h6-9,11,13-14,19,21H,4-5,10,12H2,1-3H3,(H,25,29)/t19-,21-/m0/s1
InChIKeyHIYOIXFELLNKEE-FPOVZHCZSA-N
XLogP4.09
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.38
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl N-[(2S)-1-[(2S)-2-[2-(6-bromonaphthalen-2-yl)acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-bromonaphthalen-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 146257289
tert-butyl N-[8-[2-amino-3-(6-bromonaphthalen-2-yl)-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 135176000
tert-butyl (2S)-2-[(3-bromo-7-oxo-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 57816635
methyl N-[(2S)-3-methyl-1-[(3S)-3-[2-(6-methylnaphthalen-2-yl)acetyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 58185272
methyl N-[(2S)-3-methyl-1-[(2S)-2-[2-(6-methylnaphthalen-2-yl)acetyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 58195194
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 58315884
[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carboxylate
CID 58316141
1-[(2S)-2-[2-(6-bromonaphthalen-2-yl)acetyl]pyrrolidin-1-yl]-2-phenylethanone
CID 58316402
methyl N-[(2S)-1-[(2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58545509
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-(6-phenylnaphthalen-2-yl)acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 58566084
1-[6-(6-Bromonaphthalen-2-yl)-2-(methoxycarbonylamino)-3-methyl-6-oxohexanoyl]pyrrolidine-2-carboxylic acid
CID 68290705
[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 70664109

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[2-(6-bromonaphthalen-2-yl)acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[2-(6-bromonaphthalen-2-yl)acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58316142) is methyl N-[(2S)-1-[(2S)-2-[2-(6-bromonaphthalen-2-yl)acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[2-(6-bromonaphthalen-2-yl)acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[2-(6-bromonaphthalen-2-yl)acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc2cc(Br)ccc2c1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[2-(6-bromonaphthalen-2-yl)acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is HIYOIXFELLNKEE-FPOVZHCZSA-N. The full InChI is InChI=1S/C23H27BrN2O4/c1-14(2)21(25-23(29)30-3)22(28)26-10-4-5-19(26)20(27)12-15-6-7-17-13-18(24)9-8-16(17)11-15/h6-9,11,13-14,19,21H,4-5,10,12H2,1-3H3,(H,25,29)/t19-,21-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[2-(6-bromonaphthalen-2-yl)acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[2-(6-bromonaphthalen-2-yl)acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 475.38 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[2-(6-bromonaphthalen-2-yl)acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58316142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).