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Chemical structure of Spantide II

GC76493

Spantide II

Also known as (2S)-2-[[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]amino]-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-amino-6-(pyridine-3-carbonylamino)hexanoyl]pyrrolidine-2-carbonyl]-[(2S)-1-[(2S)-2-amino-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carbonyl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]butanediamide

Spantide II, an undecapeptide substance P (SP) analog, is a potent neurokinin-1 receptor (NK-1R) antagonist

ChemicalCAS129176-97-2MW1668.76FormulaC86H104Cl2N18O13
CAS number
129176-97-2
Molecular weight
1668.76
Formula
C86H104Cl2N18O13
Solubility
DMSO： 100 mg/mL (59·92 mM; Need ultrasonic)
InChIKey
AZZJAARMZMEIHY-BBKUSFMUSA-N
Catalogue number
GC76493
Brand
GLPBIO
Computed properties PubChem CID 16131028 · XLogP 6.6 · TPSA 477 Ų · H-bond donors 13
XLogP
6.6
TPSA
477 Ų
H-bond donors
13
H-bond acceptors
18
Rotatable bonds
40
Heavy atoms
119

SMILES CCCC[C@@H](C(=O)N(C(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCCNC(=O)C2=CN=CC=C2)N)C(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CN=CC=C4)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CC7=CC=CC=C7)NC(=O)[C@@H](CC8=CNC9=CC=CC=C98)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](CC1=CC(=C(C=C1)Cl)Cl)N

Computed descriptors from PubChem (CID 16131028), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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