methyl N-[(2S)-1-[(5S)-3-acetyl-5-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C21H27BrN4O6 — CID 59610356

IUPACmethyl N-[(2S)-1-[(5S)-3-acetyl-5-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CN(C(C)=O)C[C@H]1C(=O)NCC(=O)c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C21H27BrN4O6/c1-12(2)18(24-21(31)32-4)20(30)26-11-25(13(3)27)10-16(26)19(29)23-9-17(28)14-5-7-15(22)8-6-14/h5-8,12,16,18H,9-11H2,1-4H3,(H,23,29)(H,24,31)/t16-,18-/m0/s1
InChIKeyVVVNFVOPVFKZKI-WMZOPIPTSA-N
MW511.37 g/mol
LogP1.15
Rot. Bonds7

About methyl N-[(2S)-1-[(5S)-3-acetyl-5-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(5S)-3-acetyl-5-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 59610356) has the molecular formula C21H27BrN4O6 and a molecular weight of 511.37 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(5S)-3-acetyl-5-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(5S)-3-acetyl-5-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID59610356
Molecular FormulaC21H27BrN4O6
Molecular Weight511.37 g/mol
Exact Mass510.11
IUPAC Namemethyl N-[(2S)-1-[(5S)-3-acetyl-5-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CN(C(C)=O)C[C@H]1C(=O)NCC(=O)c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C21H27BrN4O6/c1-12(2)18(24-21(31)32-4)20(30)26-11-25(13(3)27)10-16(26)19(29)23-9-17(28)14-5-7-15(22)8-6-14/h5-8,12,16,18H,9-11H2,1-4H3,(H,23,29)(H,24,31)/t16-,18-/m0/s1
InChIKeyVVVNFVOPVFKZKI-WMZOPIPTSA-N
XLogP1.15
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.37
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl N-[(2S)-1-[(5S)-3-acetyl-5-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

CID 90854876
CID 90854876
methyl N-[(2S)-1-[[(2R)-1-[[2-(4-bromophenyl)-2-oxoethyl]amino]-3-methyl-1-oxo-3-sulfanylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 89010690
tert-butyl N-[(2S)-3-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-oxopropyl]carbamate
CID 70831107
methyl (4S)-1-benzyl-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidine-4-carboxylate
CID 59610415
methyl 3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1-phenylimidazolidine-4-carboxylate
CID 66620828
methyl N-[1-[2-[[4-(4-bromophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66620562
methyl (2S)-2-[[5-[[2-(4-bromophenyl)-2-oxoethyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoate
CID 67991469
[2-(4-bromophenyl)-2-oxoethyl] 2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 90201804
(3S)-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-6,10-dioxa-2-azaspiro[4.5]decane-2-carboxylic acid
CID 67034037
methyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate
CID 59610280
methyl N-[(2S)-1-[2-[(6-bromonaphthalen-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66743572
methyl N-[(2S)-1-[2-(acetamidomethyl)azetidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90136547

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(5S)-3-acetyl-5-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(5S)-3-acetyl-5-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 59610356) is methyl N-[(2S)-1-[(5S)-3-acetyl-5-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(5S)-3-acetyl-5-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(5S)-3-acetyl-5-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CN(C(C)=O)C[C@H]1C(=O)NCC(=O)c1ccc(Br)cc1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(5S)-3-acetyl-5-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is VVVNFVOPVFKZKI-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H27BrN4O6/c1-12(2)18(24-21(31)32-4)20(30)26-11-25(13(3)27)10-16(26)19(29)23-9-17(28)14-5-7-15(22)8-6-14/h5-8,12,16,18H,9-11H2,1-4H3,(H,23,29)(H,24,31)/t16-,18-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(5S)-3-acetyl-5-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(5S)-3-acetyl-5-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 511.37 g/mol, XLogP of 1.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(5S)-3-acetyl-5-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59610356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).