tert-butyl N-[(2S)-1-[(4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C26H36BrN3O5 — CID 158413021

IUPACtert-butyl N-[(2S)-1-[(4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H](O)CC1C1=NC(=O)C(C)(c2ccc(Br)cc2)C1)C(C)(C)C
InChIInChI=1S/C26H36BrN3O5/c1-24(2,3)20(29-23(34)35-25(4,5)6)21(32)30-14-17(31)12-19(30)18-13-26(7,22(33)28-18)15-8-10-16(27)11-9-15/h8-11,17,19-20,31H,12-14H2,1-7H3,(H,29,34)/t17-,19?,20-,26?/m1/s1
InChIKeyJSVFULJKBLJYSK-YKBKXLKOSA-N
MW550.49 g/mol
LogP3.98
Rot. Bonds4

About tert-butyl N-[(2S)-1-[(4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 158413021) has the molecular formula C26H36BrN3O5 and a molecular weight of 550.49 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID158413021
Molecular FormulaC26H36BrN3O5
Molecular Weight550.49 g/mol
Exact Mass549.18
IUPAC Nametert-butyl N-[(2S)-1-[(4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H](O)CC1C1=NC(=O)C(C)(c2ccc(Br)cc2)C1)C(C)(C)C
InChIInChI=1S/C26H36BrN3O5/c1-24(2,3)20(29-23(34)35-25(4,5)6)21(32)30-14-17(31)12-19(30)18-13-26(7,22(33)28-18)15-8-10-16(27)11-9-15/h8-11,17,19-20,31H,12-14H2,1-7H3,(H,29,34)/t17-,19?,20-,26?/m1/s1
InChIKeyJSVFULJKBLJYSK-YKBKXLKOSA-N
XLogP3.98
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.49
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-({4-(4-bromophenyl)-1-[1-(tert-butoxycarbonyl)-L-prolyl]piperidine-4-carbonyl}amino)(cyclopentyl)acetic acid
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(2R)-2-[[4-(4-bromophenyl)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]-2-cyclopentylacetic acid
CID 131955143
Tert-butyl 2-(4-bromobenzyl)-2-{[(2-hydroxy-4,4-dimethylhexyl)amino]carbonyl}pyrrolidine-1-carboxylate
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(2R)-2-[[4-(4-bromophenyl)-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]-2-cyclopentylacetic acid
CID 134817212
methyl N-[(2S)-1-[(2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 140809148
tert-butyl N-[(2S)-1-[(4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 142572450
Boc-Gly(tBu)-Hyp-OGly-Bn(4-Br)
CID 153485960
tert-butyl N-[1-[(2S,4R)-2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 153486064
Boc-D-Gly(tBu)-Hyp-bAla(3R-Ph(4-Br))-OMe
CID 156836941
methane;methyl N-[(2S,3R)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate
CID 160021179
sodium;tert-butyl (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate;hydroxide
CID 160521341
[(2S)-1-[(4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 166771161

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 158413021) is tert-butyl N-[(2S)-1-[(4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H](O)CC1C1=NC(=O)C(C)(c2ccc(Br)cc2)C1)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[(4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is JSVFULJKBLJYSK-YKBKXLKOSA-N. The full InChI is InChI=1S/C26H36BrN3O5/c1-24(2,3)20(29-23(34)35-25(4,5)6)21(32)30-14-17(31)12-19(30)18-13-26(7,22(33)28-18)15-8-10-16(27)11-9-15/h8-11,17,19-20,31H,12-14H2,1-7H3,(H,29,34)/t17-,19?,20-,26?/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 550.49 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 158413021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).