methyl N-[(2S)-1-[(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C22H29BrN4O3 — CID 130415206

IUPACmethyl N-[(2S)-1-[(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCCN(Cc1nc2c([nH]1)CCc1cc(Br)ccc1-2)C(=O)[C@@H](NC(=O)OC)C(C)C
InChIInChI=1S/C22H29BrN4O3/c1-5-10-27(21(28)19(13(2)3)26-22(29)30-4)12-18-24-17-9-6-14-11-15(23)7-8-16(14)20(17)25-18/h7-8,11,13,19H,5-6,9-10,12H2,1-4H3,(H,24,25)(H,26,29)/t19-/m0/s1
InChIKeyHIASXIQYPUPHJD-IBGZPJMESA-N
MW477.40 g/mol
LogP4.06
Rot. Bonds7

About methyl N-[(2S)-1-[(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 130415206) has the molecular formula C22H29BrN4O3 and a molecular weight of 477.40 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID130415206
Molecular FormulaC22H29BrN4O3
Molecular Weight477.40 g/mol
Exact Mass476.14
IUPAC Namemethyl N-[(2S)-1-[(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCCN(Cc1nc2c([nH]1)CCc1cc(Br)ccc1-2)C(=O)[C@@H](NC(=O)OC)C(C)C
InChIInChI=1S/C22H29BrN4O3/c1-5-10-27(21(28)19(13(2)3)26-22(29)30-4)12-18-24-17-9-6-14-11-15(23)7-8-16(14)20(17)25-18/h7-8,11,13,19H,5-6,9-10,12H2,1-4H3,(H,24,25)(H,26,29)/t19-/m0/s1
InChIKeyHIASXIQYPUPHJD-IBGZPJMESA-N
XLogP4.06
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.40
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl N-[(2S)-1-[(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[1-[1-[5-[6-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]ethyl-propylamino]-4-methylpent-3-en-2-yl]carbamate
CID 123500240
methyl N-[(2S)-1-[[7-[2-[[butanoyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]methyl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-propylamino]-1-oxobut-3-en-2-yl]carbamate
CID 134270326
methyl N-[(1R)-2-[[5-[6-[2-[[[(2S)-2-(methoxycarbonylamino)-2-(1-methylsulfonylpiperidin-4-yl)acetyl]-propylamino]methyl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate
CID 146519409
methyl N-[(2S)-1-[(5-bromo-1H-imidazol-2-yl)methyl-(2-methylpropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 129108140
methyl N-[(2S)-1-[[5-[4-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130415076
benzyl N-[(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)methyl]-N-(2-ethenylcyclopropyl)carbamate
CID 123467351
[1-(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)cyclohexyl] N-tert-butylcarbamate
CID 123199608
tert-butyl N-[1-(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)cyclohexyl]carbamate
CID 123644012
methyl N-[(2S)-1-[[5-[2-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-3H-benzimidazol-5-yl]phenyl]ethyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 155068692
methyl N-[(2S)-1-[[5-[4-[2-[4-[2-[(2S)-4-acetyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperazin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130415174
methyl N-[1-[(2S)-2-[5-[3-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]methyl]-1H-imidazol-5-yl]-6,7-dihydro-[1]benzofuro[3,2-d][1]benzoxepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 134388421
methyl N-[(2S)-1-[(2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 158051157

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 130415206) is methyl N-[(2S)-1-[(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CCCN(Cc1nc2c([nH]1)CCc1cc(Br)ccc1-2)C(=O)[C@@H](NC(=O)OC)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is HIASXIQYPUPHJD-IBGZPJMESA-N. The full InChI is InChI=1S/C22H29BrN4O3/c1-5-10-27(21(28)19(13(2)3)26-22(29)30-4)12-18-24-17-9-6-14-11-15(23)7-8-16(14)20(17)25-18/h7-8,11,13,19H,5-6,9-10,12H2,1-4H3,(H,24,25)(H,26,29)/t19-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 477.40 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 130415206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).