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

C20H28BrN3O5S — CID 89010690

IUPACmethyl 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
SMILESCOC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)c1ccc(Br)cc1)C(C)(C)S)C(C)C
InChIInChI=1S/C20H28BrN3O5S/c1-11(2)15(23-19(28)29-5)17(26)24-16(20(3,4)30)18(27)22-10-14(25)12-6-8-13(21)9-7-12/h6-9,11,15-16,30H,10H2,1-5H3,(H,22,27)(H,23,28)(H,24,26)/t15-,16+/m0/s1
InChIKeyXZXGCAMVFJTQAT-JKSUJKDBSA-N
MW502.43 g/mol
LogP2.32
Rot. Bonds9

About 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

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 (PubChem CID 89010690) has the molecular formula C20H28BrN3O5S and a molecular weight of 502.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID89010690
Molecular FormulaC20H28BrN3O5S
Molecular Weight502.43 g/mol
Exact Mass501.09
IUPAC Namemethyl 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
SMILESCOC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)c1ccc(Br)cc1)C(C)(C)S)C(C)C
InChIInChI=1S/C20H28BrN3O5S/c1-11(2)15(23-19(28)29-5)17(26)24-16(20(3,4)30)18(27)22-10-14(25)12-6-8-13(21)9-7-12/h6-9,11,15-16,30H,10H2,1-5H3,(H,22,27)(H,23,28)(H,24,26)/t15-,16+/m0/s1
InChIKeyXZXGCAMVFJTQAT-JKSUJKDBSA-N
XLogP2.32
TPSA113.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.43
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-3-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-oxopropyl]carbamate
CID 70831107
CID 89011011
CID 89011011
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
methyl 2-[[2-[[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-3-methylbutanoate
CID 66620286
methyl (2S)-2-[[5-[[2-(4-bromophenyl)-2-oxoethyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoate
CID 67991469
1-(4-bromophenyl)-2-(tert-butylamino)ethanone
CID 67353037
N-[2-(4-methoxyphenyl)-2-oxoethyl]-2-methylpropanamide
CID 94262490
ethyl N-[1-[1-(4-bromophenyl)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55848909
methyl N-[(2S)-3-methyl-1-(3-methylbutan-2-ylamino)-1-oxobutan-2-yl]carbamate
CID 130457173
tert-butyl N-[1-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]cyclobutyl]carbamate
CID 66620541
(2R)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-methylbutanoic acid
CID 79009373
tert-butyl N-[(2S,3R)-1-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
CID 139886086

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)c1ccc(Br)cc1)C(C)(C)S)C(C)C.
What is the InChIKey of 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?
The InChIKey is XZXGCAMVFJTQAT-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H28BrN3O5S/c1-11(2)15(23-19(28)29-5)17(26)24-16(20(3,4)30)18(27)22-10-14(25)12-6-8-13(21)9-7-12/h6-9,11,15-16,30H,10H2,1-5H3,(H,22,27)(H,23,28)(H,24,26)/t15-,16+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 502.43 g/mol, XLogP of 2.32, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89010690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).