Nbi-5788
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2R)-2-aminopropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
Molecular Identity
Nbi-5788
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2R)-2-aminopropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID: 25084501
2D Structure
Properties
C87H142N24O21
Molecular Formula
1860.20
Molecular Weight
g/mol
1859.0781
Exact Mass
Da
-3.4
XLogP
Drug-like (Lipinski: < 5)
705
TPSA
May have limited oral absorption
22
H-Bond Donors
25
H-Bond Acceptors
3980
Complexity
SMILES
Canonical SMILES
SMILES: CCC(C)C(C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC(C(C)O)C(=O)N2CCCC2C(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(C)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC(C)C)NC(=O)C(CC4=CN=CN4)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C5CCCN5C(=O)C(CCCCN)NC(=O)C(C)NIsomeric SMILES
SMILES: CCC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(C)O)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC4=CN=CN4)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CCCCN)NC(=O)[C@@H](C)NSynonyms(9)
nbi-5788NBI 5788RefChem:927532Myelin basic protein (83-99), Ala(83)-Lys(84)-Leu(89)-Ala(91)-Myelin basic protein (83-99), alanyl(83)-lysyl(84)-leucyl(89)-alanyl(91)-83-Ala-84-Lys-89-Leu-91-Ala-MBP(83-99)TiplimotideSCHEMBL118957NS00123761
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Nbi-5788
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