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Also known as: Schembl21062649, Sbt-272, (r)-2-amino-n-((s)-1-(((s)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl)amino)-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl)-5-guanidinopentanamide, 2356106-71-1, L-tyrosinamide, d-arginyl-n-[(1s)-5-amino-1-[3-(phenylmethyl)-1,2,4-oxadiazol-5-yl]pentyl]-2,6-dimethyl-

Molecular Formula

C₃₁H₄₅N₉O₄

Molecular Weight

607.7 g/mol

InChI Key

XEYINAAYNXIXPY-ZNZIZOMTSA-N

FDA UNII

F553HAL9V8

1 2D Structure

SBT-272

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-2-amino-N-[(2S)-1-[[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide

2.1.2 InChI

InChI=1S/C31H45N9O4/c1-19-15-22(41)16-20(2)23(19)18-26(38-28(42)24(33)11-8-14-36-31(34)35)29(43)37-25(12-6-7-13-32)30-39-27(40-44-30)17-21-9-4-3-5-10-21/h3-5,9-10,15-16,24-26,41H,6-8,11-14,17-18,32-33H2,1-2H3,(H,37,43)(H,38,42)(H4,34,35,36)/t24-,25+,26+/m1/s1

2.1.3 InChI Key

XEYINAAYNXIXPY-ZNZIZOMTSA-N

2.1.4 Canonical SMILES

CC1=CC(=CC(=C1CC(C(=O)NC(CCCCN)C2=NC(=NO2)CC3=CC=CC=C3)NC(=O)C(CCCN=C(N)N)N)C)O

2.1.5 Isomeric SMILES

CC1=CC(=CC(=C1C[C@@H](C(=O)N[C@@H](CCCCN)C2=NC(=NO2)CC3=CC=CC=C3)NC(=O)[C@@H](CCCN=C(N)N)N)C)O

2.2 Other Identifiers

2.2.1 UNII

F553HAL9V8

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Schembl21062649

2. Sbt-272

3. (r)-2-amino-n-((s)-1-(((s)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl)amino)-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl)-5-guanidinopentanamide

4. 2356106-71-1

5. L-tyrosinamide, D-arginyl-n-[(1s)-5-amino-1-[3-(phenylmethyl)-1,2,4-oxadiazol-5-yl]pentyl]-2,6-dimethyl-

2.4 Create Date

2019-07-20

3 Chemical and Physical Properties

Molecular Formula	C₃₁H₄₅N₉O₄
Molecular Weight	607.7 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	17
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	234
Heavy Atom Count	44
Formal Charge	0
Complexity	887
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1