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165315-35-5 | 2,3,5,8,13-Pentaazatetradecanedioic acid, 11-hydroxy-6-(1-methylethyl)-3-[[2-(1-methylethyl)-4-thiazolyl]methyl]-4,7-dioxo-9,12-bis(phenylmethyl)-, 1-(1,1-dimethylethyl) 14-(5-thiazolylmethyl) ester, [6S-(6R*,9R*,11R*,12R*)]- (9CI)
CAS No: 165315-35-5 Catalog No: AG001W2X MDL No:
Product Description
Catalog Number:
AG001W2X
Chemical Name:
2,3,5,8,13-Pentaazatetradecanedioic acid, 11-hydroxy-6-(1-methylethyl)-3-[[2-(1-methylethyl)-4-thiazolyl]methyl]-4,7-dioxo-9,12-bis(phenylmethyl)-, 1-(1,1-dimethylethyl) 14-(5-thiazolylmethyl) ester, [6S-(6R*,9R*,11R*,12R*)]- (9CI)
CAS Number:
165315-35-5
Molecular Formula:
C41H55N7O7S2
Molecular Weight:
822.0481
IUPAC Name:
tert-butyl N-[[(2S)-1-[[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]carbamate
InChI:
InChI=1S/C41H55N7O7S2/c1-26(2)35(46-38(51)48(47-40(53)55-41(5,6)7)22-31-24-56-37(44-31)27(3)4)36(50)43-30(18-28-14-10-8-11-15-28)20-34(49)33(19-29-16-12-9-13-17-29)45-39(52)54-23-32-21-42-25-57-32/h8-17,21,24-27,30,33-35,49H,18-20,22-23H2,1-7H3,(H,43,50)(H,45,52)(H,46,51)(H,47,53)/t30-,33-,34-,35-/m0/s1
InChI Key:
NZUSTOPOZPROGL-RONNFESSSA-N
SMILES:
O=C(N[C@H]([C@H](C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)N(Cc1csc(n1)C(C)C)NC(=O)OC(C)(C)C)O)Cc1ccccc1)OCc1cncs1
Properties
Complexity:
1260
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
821.36g/mol
Formal Charge:
0
Heavy Atom Count:
57
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
822.053g/mol
Monoisotopic Mass:
821.36g/mol
Rotatable Bond Count:
20
Topological Polar Surface Area:
241A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.9
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