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Also known as: N1-((1s,2s,4s)-1-benzyl-2-hydroxy-5-phenyl-4-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}pentyl)-n2-{[(4-isopropyl-1,3-thiazol-2-yl)methoxy]carbonyl}-l-valinamide

Molecular Formula

C₃₆H₄₅N₅O₆S₂

Molecular Weight

707.9 g/mol

InChI Key

XZGGZXSUFLLDSF-GKHPIFDXSA-N

1 2D Structure

XZGGZXSUFLLDSF-GKHPIFDXSA-N

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4-propan-2-yl-1,3-thiazol-2-yl)methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

2.1.2 InChI

InChI=1S/C36H45N5O6S2/c1-23(2)30-21-48-32(39-30)20-47-36(45)41-33(24(3)4)34(43)40-29(16-26-13-9-6-10-14-26)31(42)17-27(15-25-11-7-5-8-12-25)38-35(44)46-19-28-18-37-22-49-28/h5-14,18,21-24,27,29,31,33,42H,15-17,19-20H2,1-4H3,(H,38,44)(H,40,43)(H,41,45)/t27-,29-,31-,33-/m0/s1

2.1.3 InChI Key

XZGGZXSUFLLDSF-GKHPIFDXSA-N

2.1.4 Canonical SMILES

CC(C)C1=CSC(=N1)COC(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O

2.1.5 Isomeric SMILES

CC(C)C1=CSC(=N1)COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. N1-((1s,2s,4s)-1-benzyl-2-hydroxy-5-phenyl-4-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}pentyl)-n2-{[(4-isopropyl-1,3-thiazol-2-yl)methoxy]carbonyl}-l-valinamide

2.3 Create Date

2005-08-01

3 Chemical and Physical Properties

Molecular Formula	C₃₆H₄₅N₅O₆S₂
Molecular Weight	707.9 g/mol
XLogP3	6.4
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	19
Exact Mass	707.28112652 g/mol
Monoisotopic Mass	707.28112652 g/mol
Topological Polar Surface Area	208 Å²
Heavy Atom Count	49
Formal Charge	0
Complexity	1010
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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