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1312608-46-0 | Carbamic acid, N-[(1S)-1-[[(2S)-2-[5-[4-[7-[2-[(2S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methyl-1-oxobutyl]-2-pyrrolidinyl]-1H-imidazol-5-yl]-1,3-benzodioxol-4-yl]phenyl]-1H-imidazol-2-yl]-1-pyrrolidinyl]carbonyl]-2-methylpropyl]-, methyl ester
CAS No: 1312608-46-0 Catalog No: AG000VTJ MDL No:
Product Description
Catalog Number:
AG000VTJ
Chemical Name:
Carbamic acid, N-[(1S)-1-[[(2S)-2-[5-[4-[7-[2-[(2S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methyl-1-oxobutyl]-2-pyrrolidinyl]-1H-imidazol-5-yl]-1,3-benzodioxol-4-yl]phenyl]-1H-imidazol-2-yl]-1-pyrrolidinyl]carbonyl]-2-methylpropyl]-, methyl ester
CAS Number:
1312608-46-0
Molecular Formula:
C41H50N8O8
Molecular Weight:
782.8845
IUPAC Name:
methyl N-[(2S)-1-[(2S)-2-[5-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzodioxol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
InChI:
InChI=1S/C41H50N8O8/c1-22(2)32(46-40(52)54-5)38(50)48-17-7-9-30(48)36-42-19-28(44-36)25-13-11-24(12-14-25)26-15-16-27(35-34(26)56-21-57-35)29-20-43-37(45-29)31-10-8-18-49(31)39(51)33(23(3)4)47-41(53)55-6/h11-16,19-20,22-23,30-33H,7-10,17-18,21H2,1-6H3,(H,42,44)(H,43,45)(H,46,52)(H,47,53)/t30-,31-,32-,33-/m0/s1
InChI Key:
JBYJTCVXUMWTJJ-YRCZKMHPSA-N
SMILES:
COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc([nH]1)c1ccc(cc1)c1ccc(c2c1OCO2)c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)OC)C(C)C
UNII:
67XWL3R65W
Properties
Complexity:
1410
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
782.375g/mol
Formal Charge:
0
Heavy Atom Count:
57
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
782.899g/mol
Monoisotopic Mass:
782.375g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
193A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
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