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86042-50-4 | BENZYL N-[(1R)-1-[[2,4-DIBROMO-6-[(CYCLOHEXYL-METHYL-AMINO)METHYL]PHENYL]CARBAMOYL]-2-[(2R)-2-[[2,4-DIBROMO-6-[(CYCLOHEXYL-METHYL-AMINO)METHYL]PHENYL]CARBAMOYL]-2-PHENYLMETHOXYCARBONYLAMINO-ETHYL]DISULFANYL-ETHYL]CARBAMATE
CAS No: 86042-50-4 Catalog No: AG004PF7 MDL No:
Product Description
Catalog Number:
AG004PF7
Chemical Name:
BENZYL N-[(1R)-1-[[2,4-DIBROMO-6-[(CYCLOHEXYL-METHYL-AMINO)METHYL]PHENYL]CARBAMOYL]-2-[(2R)-2-[[2,4-DIBROMO-6-[(CYCLOHEXYL-METHYL-AMINO)METHYL]PHENYL]CARBAMOYL]-2-PHENYLMETHOXYCARBONYLAMINO-ETHYL]DISULFANYL-ETHYL]CARBAMATE
CAS Number:
86042-50-4
Molecular Formula:
C50H60Br4N6O6S2
Molecular Weight:
1224.7940
IUPAC Name:
benzyl N-[(2R)-1-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-3-[[(2R)-3-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]carbamate
InChI:
InChI=1S/C50H60Br4N6O6S2/c1-59(39-19-11-5-12-20-39)27-35-23-37(51)25-41(53)45(35)57-47(61)43(55-49(63)65-29-33-15-7-3-8-16-33)31-67-68-32-44(56-50(64)66-30-34-17-9-4-10-18-34)48(62)58-46-36(24-38(52)26-42(46)54)28-60(2)40-21-13-6-14-22-40/h3-4,7-10,15-18,23-26,39-40,43-44H,5-6,11-14,19-22,27-32H2,1-2H3,(H,55,63)(H,56,64)(H,57,61)(H,58,62)/t43-,44-/m0/s1
InChI Key:
UVOSLKVETODLTR-CXNSMIOJSA-N
SMILES:
O=C(N[C@H](C(=O)Nc1c(Br)cc(cc1CN(C1CCCCC1)C)Br)CSSC[C@@H](C(=O)Nc1c(Br)cc(cc1CN(C1CCCCC1)C)Br)NC(=O)OCc1ccccc1)OCc1ccccc1
UNII:
62VR67FK8E
Properties
Complexity:
1430
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
1224.071g/mol
Formal Charge:
0
Heavy Atom Count:
68
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
1224.802g/mol
Monoisotopic Mass:
1220.075g/mol
Rotatable Bond Count:
23
Topological Polar Surface Area:
192A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
11.3
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