methyl (2S)-1-[(2S)-2-[(5-bromothiophene-2-carbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate

C16H21BrN2O4S — CID 155418076

IUPACmethyl (2S)-1-[(2S)-2-[(5-bromothiophene-2-carbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(Br)s1)C(C)C
InChIInChI=1S/C16H21BrN2O4S/c1-9(2)13(18-14(20)11-6-7-12(17)24-11)15(21)19-8-4-5-10(19)16(22)23-3/h6-7,9-10,13H,4-5,8H2,1-3H3,(H,18,20)/t10-,13-/m0/s1
InChIKeyCDFYFIINYBAMQC-GWCFXTLKSA-N
MW417.33 g/mol
LogP2.43
Rot. Bonds5

About methyl (2S)-1-[(2S)-2-[(5-bromothiophene-2-carbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(2S)-2-[(5-bromothiophene-2-carbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate (PubChem CID 155418076) has the molecular formula C16H21BrN2O4S and a molecular weight of 417.33 g/mol. Its IUPAC name is methyl (2S)-1-[(2S)-2-[(5-bromothiophene-2-carbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2S)-2-[(5-bromothiophene-2-carbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
PubChem CID155418076
Molecular FormulaC16H21BrN2O4S
Molecular Weight417.33 g/mol
Exact Mass416.04
IUPAC Namemethyl (2S)-1-[(2S)-2-[(5-bromothiophene-2-carbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(Br)s1)C(C)C
InChIInChI=1S/C16H21BrN2O4S/c1-9(2)13(18-14(20)11-6-7-12(17)24-11)15(21)19-8-4-5-10(19)16(22)23-3/h6-7,9-10,13H,4-5,8H2,1-3H3,(H,18,20)/t10-,13-/m0/s1
InChIKeyCDFYFIINYBAMQC-GWCFXTLKSA-N
XLogP2.43
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(5-bromothiophene-2-carbonyl)amino]propanoyl]piperidine-2-carboxylic acid
CID 102559913
(2R)-1-[(2S)-2-[(5-bromothiophene-2-carbonyl)amino]propanoyl]piperidine-2-carboxylic acid
CID 99639632
methyl (2R)-1-[(2S)-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 93039678
methyl (2S)-1-[2-[(2-chlorophenyl)carbamoylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 154984803
(2S)-1-(2-benzamido-3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 135315648
(2S)-1-[(2S)-2-benzamido-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 126678475
methyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 15283061
benzyl (2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 25241684
5-bromo-N-[1-oxo-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-2-yl]thiophene-2-carboxamide
CID 55822134
benzyl (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 25241695
methyl (2R)-1-(2,3-dimethylbutanoyl)piperidine-2-carboxylate
CID 79833510
5-bromo-N-[1-[3-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide;hydrochloride
CID 119492735

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2S)-2-[(5-bromothiophene-2-carbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2S)-2-[(5-bromothiophene-2-carbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate (CID 155418076) is methyl (2S)-1-[(2S)-2-[(5-bromothiophene-2-carbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2S)-2-[(5-bromothiophene-2-carbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2S)-2-[(5-bromothiophene-2-carbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(Br)s1)C(C)C.
What is the InChIKey of methyl (2S)-1-[(2S)-2-[(5-bromothiophene-2-carbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate?
The InChIKey is CDFYFIINYBAMQC-GWCFXTLKSA-N. The full InChI is InChI=1S/C16H21BrN2O4S/c1-9(2)13(18-14(20)11-6-7-12(17)24-11)15(21)19-8-4-5-10(19)16(22)23-3/h6-7,9-10,13H,4-5,8H2,1-3H3,(H,18,20)/t10-,13-/m0/s1.
What are the key properties of methyl (2S)-1-[(2S)-2-[(5-bromothiophene-2-carbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(2S)-2-[(5-bromothiophene-2-carbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate has a molecular weight of 417.33 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2S)-2-[(5-bromothiophene-2-carbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 155418076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).