Labradimil
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-methoxyphenyl)propyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular Identity
Labradimil
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-methoxyphenyl)propyl]amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID: 6918284
2D Structure
Properties
C49H75N15O12S
Molecular Formula
1098.30
Molecular Weight
g/mol
1097.5440
Exact Mass
Da
-5.8
XLogP
Drug-like (Lipinski: < 5)
459
TPSA
May have limited oral absorption
13
H-Bond Donors
17
H-Bond Acceptors
2080
Complexity
SMILES
Canonical SMILES
SMILES: COC1=CC=C(C=C1)CC(CNC(CCCN=C(N)N)C(=O)O)NC(=O)C2CCCN2C(=O)C(CO)NC(=O)C(CC3=CC=CS3)NC(=O)CNC(=O)C4CC(CN4C(=O)C5CCCN5C(=O)C(CCCN=C(N)N)N)OIsomeric SMILES
SMILES: COC1=CC=C(C=C1)C[C@@H](CN[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)[C@@H]4C[C@H](CN4C(=O)[C@@H]5CCCN5C(=O)[C@H](CCCN=C(N)N)N)OSynonyms(20)
LabradimilLobradimil159768-75-9CereportRMP-7RMP 7DRG-0182(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-methoxyphenyl)propyl]amino]-5-(diaminomethylideneamino)pentanoic acid2MK663C346labradimilum(2S)-2-(((2S)-2-(((2S)-1-((2S)-2-(((2S)-2-((2-(((2S,4R)-1-((2S)-1-((2S)-2-amino-5-(diaminomethylideneamino)pentanoyl)pyrrolidine-2-carbonyl)-4-hydroxypyrrolidine-2-carbonyl)amino)acetyl)amino)-3-thiophen-2-ylpropanoyl)amino)-3-hydroxypropanoyl)pyrrolidine-2-carbonyl)amino)-3-(4-methoxyphenyl)propyl)amino)-5-(diaminomethylideneamino)pentanoic acidRefChem:152007NSC950021L-Prolinamide, L-arginyl-L-prolyl-trans-4-hydroxy-L-prolyl-3-(2-thienyl)-L-alanylglycyl-L-seryl-N-02-004-0((((aminoiminomethyl)amino)-1-carboxybutyl)amino)-1-0(((4-methoxyphenyl)methyl)ethyl)-, 0S-(R*,R*)-L-Prolinamide, L-Arginyl-L-prolyl-trans-4-hydroxy-L-prolyl-3-(2-thienyl)-L-alanylglycl-L-seryl-N-(2-((4-((aminoiminomethyl)amino)-1--carboxybutyl)amino)-1-((4-methoxyphenyl)methyl)ethyl)-, (S-(R*,R*))
Data from PubChem (NCBI)
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