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Chemistry

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Also known as: Chembl3977876, Schembl12657948, 16134b0yth, Bdbm250635, Pl8177, Pl-8177
Molecular Formula
C48H65N15O9
Molecular Weight
996.1  g/mol
InChI Key
KPDWCDURFGPKLY-PDBPWWFNSA-N
FDA UNII
16134B0YTH

PL8177
1 2D Structure

PL8177

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide
2.1.2 InChI
InChI=1S/C48H65N15O9/c1-3-4-14-33(57-27(2)64)42(67)59-35-17-18-40(65)55-25-39(47(72)60-36(41(49)66)21-29-23-54-32-15-9-8-13-31(29)32)63-43(68)34(16-10-19-53-48(50)51)58-45(70)37(20-28-11-6-5-7-12-28)61-46(71)38(62-44(35)69)22-30-24-52-26-56-30/h5-9,11-13,15,23-24,26,33-39,54H,3-4,10,14,16-22,25H2,1-2H3,(H2,49,66)(H,52,56)(H,55,65)(H,57,64)(H,58,70)(H,59,67)(H,60,72)(H,61,71)(H,62,69)(H,63,68)(H4,50,51,53)/t33-,34-,35-,36-,37+,38-,39-/m0/s1
2.1.3 InChI Key
KPDWCDURFGPKLY-PDBPWWFNSA-N
2.2 Other Identifiers
2.2.1 UNII
16134B0YTH
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. Chembl3977876

2. Schembl12657948

3. 16134b0yth

4. Bdbm250635

5. Pl8177

6. Pl-8177

7. Us9447148, 9.3

8. 1309111-58-7

9. L-tryptophanamide, N-acetyl-l-norleucyl-l-.alpha.-glutamyl-l-histidyl-d-phenylalanyl-l-arginyl-3-amino-l-alanyl-, (2->6)-lactam

2.4 Create Date
2015-02-13
3 Chemical and Physical Properties
Molecular Weight 996.1 g/mol
Molecular Formula C48H65N15O9
XLogP3-0.7
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count11
Rotatable Bond Count19
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area385
Heavy Atom Count72
Formal Charge0
Complexity1910
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

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