Unii-qhk6Z47gtg
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acid
Molecular Identity
Unii-qhk6Z47gtg
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acid
PubChem CID: 62707662
2D Structure
Properties
C38H68N10O14
Molecular Formula
889.00
Molecular Weight
g/mol
888.4916
Exact Mass
Da
-8.6
XLogP
Drug-like (Lipinski: < 5)
414
TPSA
May have limited oral absorption
14
H-Bond Donors
16
H-Bond Acceptors
1530
Complexity
SMILES
Canonical SMILES
SMILES: CC(C)CC(C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)O)C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)CIsomeric SMILES
SMILES: C[C@H]([C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)C)OSynonyms(20)
TB500885340-08-9UNII-QHK6Z47GTGTB-500QHK6Z47GTGAc-Leu-Lys-Lys-Thr-Glu-Thr-Gln-OH(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acidTB 500L-Glutamine, N-acetyl-L-leucyl-L-lysyl-L-lysyl-L-threonyl-L-alpha-glutamyl-L-threonyl-N-Acetyl-L-leucyl-L-lysyl-L-lysyl-L-threonyl-L-alpha-glutamyl-L-threonyl-L-glutamineTB 500 acetate(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acid; TB 500HY-P0170orb1296653SCHEMBL30625295
Data from PubChem (NCBI)
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