bromobenzene;1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-methoxypyrrolidine-2-carboxylic acid;ethane

C26H41BrN2O6 — CID 143734988

IUPACbromobenzene;1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-methoxypyrrolidine-2-carboxylic acid;ethane
SMILESBrc1ccccc1.CC.COC1CC(C(=O)O)N(C(=O)C(NC(=O)OC2CCCC2)C(C)(C)C)C1
InChIInChI=1S/C18H30N2O6.C6H5Br.C2H6/c1-18(2,3)14(19-17(24)26-11-7-5-6-8-11)15(21)20-10-12(25-4)9-13(20)16(22)23;7-6-4-2-1-3-5-6;1-2/h11-14H,5-10H2,1-4H3,(H,19,24)(H,22,23);1-5H;1-2H3
InChIKeyVBQPAXYXLFGWLI-UHFFFAOYSA-N
MW557.53 g/mol
LogP5.25
Rot. Bonds5

About bromobenzene;1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-methoxypyrrolidine-2-carboxylic acid;ethane

bromobenzene;1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-methoxypyrrolidine-2-carboxylic acid;ethane (PubChem CID 143734988) has the molecular formula C26H41BrN2O6 and a molecular weight of 557.53 g/mol. Its IUPAC name is bromobenzene;1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-methoxypyrrolidine-2-carboxylic acid;ethane.

Molecular Properties

Compound Namebromobenzene;1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-methoxypyrrolidine-2-carboxylic acid;ethane
PubChem CID143734988
Molecular FormulaC26H41BrN2O6
Molecular Weight557.53 g/mol
Exact Mass556.21
IUPAC Namebromobenzene;1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-methoxypyrrolidine-2-carboxylic acid;ethane
SMILESBrc1ccccc1.CC.COC1CC(C(=O)O)N(C(=O)C(NC(=O)OC2CCCC2)C(C)(C)C)C1
InChIInChI=1S/C18H30N2O6.C6H5Br.C2H6/c1-18(2,3)14(19-17(24)26-11-7-5-6-8-11)15(21)20-10-12(25-4)9-13(20)16(22)23;7-6-4-2-1-3-5-6;1-2/h11-14H,5-10H2,1-4H3,(H,19,24)(H,22,23);1-5H;1-2H3
InChIKeyVBQPAXYXLFGWLI-UHFFFAOYSA-N
XLogP5.25
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.53
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxylic acid
CID 70266282
1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)pyrrolidine-2-carboxylic acid
CID 163519595
(4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid
CID 70266559
(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid
CID 59127595
(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[[2-(furan-3-yl)-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
CID 58593832
methyl 1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 66928828
1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)pentanoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 68797694
(5S,8S)-7-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-3-oxo-2-phenyl-2,7-diazaspiro[4.4]nonane-8-carboxylic acid
CID 59547314
(2S,4R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethoxy)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid
CID 143358699
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-quinolin-2-yloxypyrrolidine-2-carboxylic acid
CID 58594003
trans-(1R,2R)-1-[[(2S,4R)-4-[(E)-benzylideneamino]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-prop-2-enylcyclopropane-1-carboxylic acid
CID 24799751
(5S,8S)-3-(3-chlorophenyl)-7-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-8-carboxylic acid
CID 68672329

Frequently Asked Questions

What is the IUPAC name of bromobenzene;1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-methoxypyrrolidine-2-carboxylic acid;ethane?
The IUPAC name of bromobenzene;1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-methoxypyrrolidine-2-carboxylic acid;ethane (CID 143734988) is bromobenzene;1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-methoxypyrrolidine-2-carboxylic acid;ethane.
What is the SMILES notation for bromobenzene;1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-methoxypyrrolidine-2-carboxylic acid;ethane?
The canonical SMILES for bromobenzene;1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-methoxypyrrolidine-2-carboxylic acid;ethane is Brc1ccccc1.CC.COC1CC(C(=O)O)N(C(=O)C(NC(=O)OC2CCCC2)C(C)(C)C)C1.
What is the InChIKey of bromobenzene;1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-methoxypyrrolidine-2-carboxylic acid;ethane?
The InChIKey is VBQPAXYXLFGWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O6.C6H5Br.C2H6/c1-18(2,3)14(19-17(24)26-11-7-5-6-8-11)15(21)20-10-12(25-4)9-13(20)16(22)23;7-6-4-2-1-3-5-6;1-2/h11-14H,5-10H2,1-4H3,(H,19,24)(H,22,23);1-5H;1-2H3.
What are the key properties of bromobenzene;1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-methoxypyrrolidine-2-carboxylic acid;ethane?
bromobenzene;1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-methoxypyrrolidine-2-carboxylic acid;ethane has a molecular weight of 557.53 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bromobenzene;1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-methoxypyrrolidine-2-carboxylic acid;ethane is sourced from PubChem (CID 143734988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).