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Also known as: Refchem:108551, Abs201, Gtpl5308, Hpi201, Kk13, Chembl1170625

Molecular Formula

C₄₀H₆₇N₉O₈

Molecular Weight

802.0 g/mol

InChI Key

BLKOJISPADSFAG-JPDBKSEFSA-N

an NTR1 agonist; structure in first source

1 2D Structure

Abs-201

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-7-amino-2-methylheptanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid

2.1.2 InChI

InChI=1S/C40H67N9O8/c1-24(2)22-30(38(56)57)47-36(54)32(40(4,5)6)48-34(52)29(23-26-15-17-27(50)18-16-26)46-35(53)31-14-11-21-49(31)37(55)28(13-10-20-44-39(42)43)45-33(51)25(3)12-8-7-9-19-41/h15-18,24-25,28-32,50H,7-14,19-23,41H2,1-6H3,(H,45,51)(H,46,53)(H,47,54)(H,48,52)(H,56,57)(H4,42,43,44)/t25-,28-,29-,30-,31-,32+/m0/s1

2.1.3 InChI Key

BLKOJISPADSFAG-JPDBKSEFSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Refchem:108551

2. Abs201

3. Gtpl5308

4. Hpi201

5. Kk13

6. Chembl1170625

7. Schembl29533422

8. Abs 201

9. Hpi-201

10. Q27074117

2.3 Create Date

2010-09-13

3 Chemical and Physical Properties

Molecular Formula	C₄₀H₆₇N₉O₈
Molecular Weight	802.0 g/mol
XLogP3	0.4
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	24
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	285
Heavy Atom Count	57
Formal Charge	0
Complexity	1360
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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ABS 201

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