methyl N-[(2S)-1-[[(1S)-1-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-2-(methanesulfonamido)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C19H28BrN5O5S — CID 70831167

IUPACmethyl N-[(2S)-1-[[(1S)-1-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-2-(methanesulfonamido)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](CNS(C)(=O)=O)C1=NCC(c2ccc(Br)cc2)N1)C(C)C
InChIInChI=1S/C19H28BrN5O5S/c1-11(2)16(25-19(27)30-3)18(26)24-15(10-22-31(4,28)29)17-21-9-14(23-17)12-5-7-13(20)8-6-12/h5-8,11,14-16,22H,9-10H2,1-4H3,(H,21,23)(H,24,26)(H,25,27)/t14?,15-,16-/m0/s1
InChIKeyUMNKHWZXYGMKBJ-YVZMLIKISA-N
MW518.43 g/mol
LogP0.91
Rot. Bonds9

About methyl N-[(2S)-1-[[(1S)-1-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-2-(methanesulfonamido)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[[(1S)-1-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-2-(methanesulfonamido)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 70831167) has the molecular formula C19H28BrN5O5S and a molecular weight of 518.43 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(1S)-1-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-2-(methanesulfonamido)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[(1S)-1-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-2-(methanesulfonamido)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID70831167
Molecular FormulaC19H28BrN5O5S
Molecular Weight518.43 g/mol
Exact Mass517.10
IUPAC Namemethyl N-[(2S)-1-[[(1S)-1-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-2-(methanesulfonamido)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](CNS(C)(=O)=O)C1=NCC(c2ccc(Br)cc2)N1)C(C)C
InChIInChI=1S/C19H28BrN5O5S/c1-11(2)16(25-19(27)30-3)18(26)24-15(10-22-31(4,28)29)17-21-9-14(23-17)12-5-7-13(20)8-6-12/h5-8,11,14-16,22H,9-10H2,1-4H3,(H,21,23)(H,24,26)(H,25,27)/t14?,15-,16-/m0/s1
InChIKeyUMNKHWZXYGMKBJ-YVZMLIKISA-N
XLogP0.91
TPSA137.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.43
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl N-[(2S)-1-[[(1S)-1-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-2-(methanesulfonamido)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(1S)-1-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-2-(methanesulfonamido)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[(1S)-1-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-2-(methanesulfonamido)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 70831167) is methyl N-[(2S)-1-[[(1S)-1-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-2-(methanesulfonamido)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[(1S)-1-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-2-(methanesulfonamido)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[(1S)-1-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-2-(methanesulfonamido)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@@H](CNS(C)(=O)=O)C1=NCC(c2ccc(Br)cc2)N1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[[(1S)-1-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-2-(methanesulfonamido)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is UMNKHWZXYGMKBJ-YVZMLIKISA-N. The full InChI is InChI=1S/C19H28BrN5O5S/c1-11(2)16(25-19(27)30-3)18(26)24-15(10-22-31(4,28)29)17-21-9-14(23-17)12-5-7-13(20)8-6-12/h5-8,11,14-16,22H,9-10H2,1-4H3,(H,21,23)(H,24,26)(H,25,27)/t14?,15-,16-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[[(1S)-1-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-2-(methanesulfonamido)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[[(1S)-1-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-2-(methanesulfonamido)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 518.43 g/mol, XLogP of 0.91, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[[(1S)-1-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-2-(methanesulfonamido)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70831167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).