Bibn-4096;bibn 4096BS

N-[1-[[6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide

Also Known As: Olcegepant|BIBN 4096|BIBN-4096|BIBN-4096;BIBN 4096BS|J1.257.754K|5-[4-(Pyridine-4-yl)piperazine-1-yl]carbonyl-5-[[2-(4-hydroxy-3,5-dibromophenyl)-1-[[4-[(1,2,3,4-tetrahydroquinazoline-2-one)-3-yl]piperidine-1-yl]carbonylamino]ethyl]carbonylamino]pentylamine|N-[(2R)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide|N-[1-[[6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide|N-[2-(3,5-Dibromo-4-hydroxyphenyl)-1-[[5-amino-1-[4-(4-pyridyl)piperazinocarbonyl]pentyl]carbamoyl]ethyl]-4-(1,2,3,4-tetrahydro-2-oxoquinazoline-3-yl)piperidine-1-carboxamide|N-{6-amino-1-oxo-1-[4-(pyridin-4-yl)piperazin-1-yl]hexan-2-yl}-3-(3,5-dibromo-4-hydroxyphenyl)-2-{[4-(2-oxo-1,2,3,4-tetrahydroquinazolin-3-yl)piperidine-1-carbonyl]amino}propanamide

Molecular Formula	C38H47Br2N9O5
Molecular Weight	867.20667 g/mol
LogP	4.4076
Topological Polar Surface Area	176.47 Ų
Hydrogen Bond Donors	5
Hydrogen Bond Acceptors	8
Rotatable Bonds	12
Exact Mass	867.20667
Monoisotopic Mass	869.20465
Heavy Atoms	54
Complexity	1779.638

Chemical Identifiers

CAS Number	204697-65-4
SMILES	C1CN(CCC1N2CC3=CC=CC=C3NC2=O)C(=O)NC(CC4=CC(=C(C(=C4)Br)O)Br)C(=O)NC(CCCCN)C(=O)N5CCN(CC5)C6=CC=NC=C6