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Also known as: Trv-120027, Trv027, Trv120027, Trv-027, Unii-j1j4p3pqzd, 1234510-46-3

Molecular Formula

C₄₃H₆₇N₁₃O₁₀

Molecular Weight

926.1 g/mol

InChI Key

XIEWFECSPPTVQN-KMIMAYJXSA-N

FDA UNII

J1J4P3PQZD

TRV120027 has been used in trials studying the treatment of Heart Failure and Kidney Disease.

1 2D Structure

TRV027

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid

2.1.2 InChI

InChI=1S/C43H67N13O10/c1-7-24(4)35(40(63)53-31(19-27-20-47-22-49-27)41(64)56-17-9-11-32(56)38(61)50-25(5)42(65)66)55-37(60)30(18-26-12-14-28(57)15-13-26)52-39(62)34(23(2)3)54-36(59)29(51-33(58)21-46-6)10-8-16-48-43(44)45/h12-15,20,22-25,29-32,34-35,46,57H,7-11,16-19,21H2,1-6H3,(H,47,49)(H,50,61)(H,51,58)(H,52,62)(H,53,63)(H,54,59)(H,55,60)(H,65,66)(H4,44,45,48)/t24-,25+,29-,30-,31-,32-,34-,35-/m0/s1

2.1.3 InChI Key

XIEWFECSPPTVQN-KMIMAYJXSA-N

2.1.4 Canonical SMILES

CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(C)C(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)CNC

2.1.5 Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC

2.2 Other Identifiers

2.2.1 UNII

J1J4P3PQZD

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Sar-arg-val-tyr-ile-his-pro-ala-oh

2. Sarcosine-arginyl-valyl-tyrosyl-isoleucyl-histidyl-prolyl-alanine

3. Trv 027

4. Trv-027

5. Trv-120027

6. Trv027

7. Trv120027

2.3.2 Depositor-Supplied Synonyms

1. Trv-120027

2. Trv027

3. Trv120027

4. Trv-027

5. Unii-j1j4p3pqzd

6. 1234510-46-3

7. Trv 027

8. J1j4p3pqzd

9. Trv 120027

10. Sar-val-tyr-ile-his-pro-d-ala-oh

11. Gtpl6902

12. Chembl4297447

13. Trv 027 [who-dd]

14. Hy-p2141

15. Db12199

16. Cs-0109050

17. Q27281029

18. (2r)-2-[[(2s)-1-[(2s)-2-[[(2s,3s)-2-[[(2s)-2-[[(2s)-2-[[(2s)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1h-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoic Acid

2.4 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₄₃H₆₇N₁₃O₁₀
Molecular Weight	926.1 g/mol
XLogP3	-2.3
Hydrogen Bond Donor Count	12
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	26
Exact Mass	925.51338539 g/mol
Monoisotopic Mass	925.51338539 g/mol
Topological Polar Surface Area	358 Å²
Heavy Atom Count	66
Formal Charge	0
Complexity	1690
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