Trv-120027
(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
Molecular Identity
Trv-120027
(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
PubChem CID: 3082475
2D Structure
Properties
C43H67N13O10
Molecular Formula
926.10
Molecular Weight
g/mol
925.5134
Exact Mass
Da
-2.3
XLogP
Drug-like (Lipinski: < 5)
358
TPSA
May have limited oral absorption
12
H-Bond Donors
13
H-Bond Acceptors
1690
Complexity
SMILES
Canonical SMILES
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)CNCIsomeric SMILES
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)CNCSynonyms(20)
TRV-1200271234510-46-3trv027TRV-027TRV120027J1J4P3PQZDTRV 027TRV 120027D-Alanine, N-methylglycyl-L-arginyl-L-valyl-L-tyrosyl-L-isoleucyl-L-histidyl-L-prolyl-Sar-val-tyr-ile-his-pro-d-ala-oh(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(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 acidRefChem:933588UNII-J1J4P3PQZDGTPL6902
Data from PubChem (NCBI)
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