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Also known as: 8v4lo73jnw, Trs01, Trs-01, 2522933-44-2, 4-((e)-(5-(2-(2-((s)-2-((s)-1-(l-threonyl-l-lysyl)pyrrolidine-2-carboxamido)-5-guanidinopentanamido)acetamido)-2-carboxyethyl)-2-hydroxyphenyl)diazenyl)phenyl (2-(trimethylammonio)ethyl) phosphate, L-tyrosine, l-threonyl-l-lysyl-l-prolyl-l-arginylglycyl-3-((1e)-2-(4-((hydroxy(2-(trimethylammonio)ethoxy)phosphinyl)oxy)phenyl)diazenyl)-, inner salt

Molecular Formula

C₄₃H₆₈N₁₃O₁₃P

Molecular Weight

1006.1 g/mol

InChI Key

VXUMKMXYKWBBDK-JERYHNGXSA-N

FDA UNII

8V4LO73JNW

1 2D Structure

TRS01

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[4-[[5-[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-2-carboxyethyl]-2-hydroxyphenyl]diazenyl]phenyl] 2-(trimethylazaniumyl)ethyl phosphate

2.1.2 InChI

InChI=1S/C43H68N13O13P/c1-26(57)37(45)40(62)52-31(9-5-6-18-44)41(63)55-20-8-11-34(55)39(61)51-30(10-7-19-48-43(46)47)38(60)49-25-36(59)50-33(42(64)65)24-27-12-17-35(58)32(23-27)54-53-28-13-15-29(16-14-28)69-70(66,67)68-22-21-56(2,3)4/h12-17,23,26,30-31,33-34,37,57H,5-11,18-22,24-25,44-45H2,1-4H3,(H10-,46,47,48,49,50,51,52,53,58,59,60,61,62,64,65,66,67)/t26-,30+,31+,33+,34+,37+/m1/s1

2.1.3 InChI Key

VXUMKMXYKWBBDK-JERYHNGXSA-N

2.1.4 Canonical SMILES

CC(C(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC2=CC(=C(C=C2)O)N=NC3=CC=C(C=C3)OP(=O)([O-])OCC[N+](C)(C)C)C(=O)O)N)O

2.1.5 Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC2=CC(=C(C=C2)O)N=NC3=CC=C(C=C3)OP(=O)([O-])OCC[N+](C)(C)C)C(=O)O)N)O

2.2 Other Identifiers

2.2.1 UNII

8V4LO73JNW

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 8v4lo73jnw

2. Trs01

3. Trs-01

4. 2522933-44-2

5. 4-((e)-(5-(2-(2-((s)-2-((s)-1-(l-threonyl-l-lysyl)pyrrolidine-2-carboxamido)-5-guanidinopentanamido)acetamido)-2-carboxyethyl)-2-hydroxyphenyl)diazenyl)phenyl (2-(trimethylammonio)ethyl) Phosphate

6. L-tyrosine, L-threonyl-l-lysyl-l-prolyl-l-arginylglycyl-3-((1e)-2-(4-((hydroxy(2-(trimethylammonio)ethoxy)phosphinyl)oxy)phenyl)diazenyl)-, Inner Salt

7. Unii-8v4lo73jnw

8. Hy-p3449

9. Cs-0542317

2.4 Create Date

2022-05-12

3 Chemical and Physical Properties

Molecular Formula	C₄₃H₆₈N₁₃O₁₃P
Molecular Weight	1006.1 g/mol
XLogP3	-4.6
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	29
Exact Mass	1005.47971627 g/mol
Monoisotopic Mass	1005.47971627 g/mol
Topological Polar Surface Area	414 Å²
Heavy Atom Count	70
Formal Charge	0
Complexity	1820
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