tert-butyl (4S)-4-[[2-(4-bromo-6-methylcyclohexa-2,4-dien-1-yl)-2-oxoethyl]carbamoyl]-3-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]imidazolidine-1-carboxylate

C25H39BrN4O7 — CID 134422257

IUPACtert-butyl (4S)-4-[[2-(4-bromo-6-methylcyclohexa-2,4-dien-1-yl)-2-oxoethyl]carbamoyl]-3-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]imidazolidine-1-carboxylate
SMILESCOC(=O)N[C@@H](C(C)C)C(O)N1CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)NCC(=O)C1C=CC(Br)=CC1C
InChIInChI=1S/C25H39BrN4O7/c1-14(2)20(28-23(34)36-7)22(33)30-13-29(24(35)37-25(4,5)6)12-18(30)21(32)27-11-19(31)17-9-8-16(26)10-15(17)3/h8-10,14-15,17-18,20,22,33H,11-13H2,1-7H3,(H,27,32)(H,28,34)/t15?,17?,18-,20-,22?/m0/s1
InChIKeyGMZTVEXFSQATCF-FTWGXRHSSA-N
MW587.51 g/mol
LogP2.35
Rot. Bonds8

About tert-butyl (4S)-4-[[2-(4-bromo-6-methylcyclohexa-2,4-dien-1-yl)-2-oxoethyl]carbamoyl]-3-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]imidazolidine-1-carboxylate

tert-butyl (4S)-4-[[2-(4-bromo-6-methylcyclohexa-2,4-dien-1-yl)-2-oxoethyl]carbamoyl]-3-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]imidazolidine-1-carboxylate (PubChem CID 134422257) has the molecular formula C25H39BrN4O7 and a molecular weight of 587.51 g/mol. Its IUPAC name is tert-butyl (4S)-4-[[2-(4-bromo-6-methylcyclohexa-2,4-dien-1-yl)-2-oxoethyl]carbamoyl]-3-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]imidazolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[[2-(4-bromo-6-methylcyclohexa-2,4-dien-1-yl)-2-oxoethyl]carbamoyl]-3-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]imidazolidine-1-carboxylate
PubChem CID134422257
Molecular FormulaC25H39BrN4O7
Molecular Weight587.51 g/mol
Exact Mass586.20
IUPAC Nametert-butyl (4S)-4-[[2-(4-bromo-6-methylcyclohexa-2,4-dien-1-yl)-2-oxoethyl]carbamoyl]-3-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]imidazolidine-1-carboxylate
SMILESCOC(=O)N[C@@H](C(C)C)C(O)N1CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)NCC(=O)C1C=CC(Br)=CC1C
InChIInChI=1S/C25H39BrN4O7/c1-14(2)20(28-23(34)36-7)22(33)30-13-29(24(35)37-25(4,5)6)12-18(30)21(32)27-11-19(31)17-9-8-16(26)10-15(17)3/h8-10,14-15,17-18,20,22,33H,11-13H2,1-7H3,(H,27,32)(H,28,34)/t15?,17?,18-,20-,22?/m0/s1
InChIKeyGMZTVEXFSQATCF-FTWGXRHSSA-N
XLogP2.35
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.51
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl (4S)-4-[[2-(4-bromo-6-methylcyclohexa-2,4-dien-1-yl)-2-oxoethyl]carbamoyl]-3-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]imidazolidine-1-carboxylate 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

CID 90854876
CID 90854876
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
tert-butyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperazine-1-carboxylate
CID 139034686
tert-butyl (2S)-2-[[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 99783192
ditert-butyl (2R)-2-(methoxymethylcarbamoyl)piperazine-1,4-dicarboxylate
CID 90099640
tert-butyl 3-[(1R)-1-amino-2-methoxy-2-oxoethyl]azetidine-1-carboxylate
CID 124585912
tert-butyl 3-[(1S)-1-hydroxy-3-methoxy-3-oxopropyl]azetidine-1-carboxylate
CID 97168117
tert-butyl 4-[2-(cyclopropanecarbonylamino)acetyl]-1,4-diazepane-1-carboxylate
CID 95752747
tert-butyl (3S)-3-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 41076275
tert-butyl (3S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperazine-1-carboxylate
CID 59610838
tert-butyl (3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazine-1-carboxylate
CID 10563052
tert-butyl 3-[(S)-cyclopropyl(hydroxy)methyl]azetidine-1-carboxylate
CID 154703134

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[[2-(4-bromo-6-methylcyclohexa-2,4-dien-1-yl)-2-oxoethyl]carbamoyl]-3-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]imidazolidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[[2-(4-bromo-6-methylcyclohexa-2,4-dien-1-yl)-2-oxoethyl]carbamoyl]-3-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]imidazolidine-1-carboxylate (CID 134422257) is tert-butyl (4S)-4-[[2-(4-bromo-6-methylcyclohexa-2,4-dien-1-yl)-2-oxoethyl]carbamoyl]-3-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]imidazolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[[2-(4-bromo-6-methylcyclohexa-2,4-dien-1-yl)-2-oxoethyl]carbamoyl]-3-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]imidazolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[[2-(4-bromo-6-methylcyclohexa-2,4-dien-1-yl)-2-oxoethyl]carbamoyl]-3-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]imidazolidine-1-carboxylate is COC(=O)N[C@@H](C(C)C)C(O)N1CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)NCC(=O)C1C=CC(Br)=CC1C.
What is the InChIKey of tert-butyl (4S)-4-[[2-(4-bromo-6-methylcyclohexa-2,4-dien-1-yl)-2-oxoethyl]carbamoyl]-3-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]imidazolidine-1-carboxylate?
The InChIKey is GMZTVEXFSQATCF-FTWGXRHSSA-N. The full InChI is InChI=1S/C25H39BrN4O7/c1-14(2)20(28-23(34)36-7)22(33)30-13-29(24(35)37-25(4,5)6)12-18(30)21(32)27-11-19(31)17-9-8-16(26)10-15(17)3/h8-10,14-15,17-18,20,22,33H,11-13H2,1-7H3,(H,27,32)(H,28,34)/t15?,17?,18-,20-,22?/m0/s1.
What are the key properties of tert-butyl (4S)-4-[[2-(4-bromo-6-methylcyclohexa-2,4-dien-1-yl)-2-oxoethyl]carbamoyl]-3-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]imidazolidine-1-carboxylate?
tert-butyl (4S)-4-[[2-(4-bromo-6-methylcyclohexa-2,4-dien-1-yl)-2-oxoethyl]carbamoyl]-3-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]imidazolidine-1-carboxylate has a molecular weight of 587.51 g/mol, XLogP of 2.35, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[[2-(4-bromo-6-methylcyclohexa-2,4-dien-1-yl)-2-oxoethyl]carbamoyl]-3-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]imidazolidine-1-carboxylate is sourced from PubChem (CID 134422257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).