Also known as: Pf 1022a, 133413-70-4, Pf1022a, Pf-1022a, Pf 1022, Ec 444-350-6

Molecular Formula

C₅₂H₇₆N₄O₁₂

Molecular Weight

949.2 g/mol

InChI Key

YJNUXGPXJFAUQJ-LYWANRAQSA-N

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-dibenzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone

2.1.2 InChI

InChI=1S/C52H76N4O12/c1-31(2)25-39-49(61)65-35(9)45(57)53(11)42(28-34(7)8)52(64)68-44(30-38-23-19-16-20-24-38)48(60)56(14)40(26-32(3)4)50(62)66-36(10)46(58)54(12)41(27-33(5)6)51(63)67-43(47(59)55(39)13)29-37-21-17-15-18-22-37/h15-24,31-36,39-44H,25-30H2,1-14H3/t35-,36-,39+,40+,41+,42+,43-,44-/m1/s1

2.1.3 InChI Key

YJNUXGPXJFAUQJ-LYWANRAQSA-N

2.1.4 Canonical SMILES

CC1C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)O1)CC(C)C)C)CC2=CC=CC=C2)CC(C)C)C)C)CC(C)C)C)CC3=CC=CC=C3)CC(C)C)C

2.1.5 Isomeric SMILES

C[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC(C)C)C)CC2=CC=CC=C2)CC(C)C)C)C)CC(C)C)C)CC3=CC=CC=C3)CC(C)C)C

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Cyclo(d-lactyl-l-n-methylleucyl-d-3-phenyllactyl-l-n-methylleucyl-d-lactyl-l-n-methylleucyl-d-3-phenyllactyl-l-n-methylleucyl)

2. Pf 1022a

3. Pf-1022a

4. Pf1022a

2.2.2 Depositor-Supplied Synonyms

1. Pf 1022a

2. 133413-70-4

3. Pf1022a

4. Pf-1022a

5. Pf 1022

6. Ec 444-350-6

7. Pf1022

8. Chembl186158

9. Schembl14030033

10. Chebi:180461

11. Dtxsid201335234

12. Glxc-26269

13. Ex-a1669

14. Zinc150381448

15. Cs-3377

16. (3s,6r,9s,12r,15s,18r,21s,24r)-6,18-dibenzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone

17. Cyclo(d-2-hydroxypropanoyl-n-methyl-l-leucyl-3-phenyl-d-2-hydroxypropanoyl-n-methyl-l-leucyl-d-2-hydroxypropanoyl-n-methyl-l-leucyl-3-phenyl-d-2-hydroxypropanoyl-n-methyl-l-leucyl)

18. Cyclo(d-2-hydroxypropanoyl-n-methyl-l-leucyl-3-phenyl-d-2-hydroxypropanoyl-n-metrhyl-l-leucyl-d-2-hydroxypropanoyl-n-methyl-l-leucyl-3-phenyl-d-2-hydroxypropanoyl-n-methyl-l-leucyl)

19. Hy-12361

20. B8018

21. Cyclo[n(me)leu-d-oala-n(me)leu-d-ophe-n(me)leu-d-oala-n(me)leu-d-ophe]

22. Cyclo(d-lactyl-l-n-methylleucyl-d-3-phenyllactyl-l-n-methylleucyl-d-lactyl-l-n-methylleucyl-d-3-phenyllactyl-l-n-methylleucyl)

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₅₂H₇₆N₄O₁₂
Molecular Weight	949.2 g/mol
XLogP3	9.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	12
Exact Mass	948.54597387 g/mol
Monoisotopic Mass	948.54597387 g/mol
Topological Polar Surface Area	186 Å²
Heavy Atom Count	68
Formal Charge	0
Complexity	1580
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Pf 1022A

Pf 1022A

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