SQ 20858

(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-4-oxo-2-[(5-oxopyrrolidine-2-carbonyl)amino]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

Also Known As: Bpp 9a|SQ 20858|SQ 20,858|SQ-20,858|Pyr-Asn-Trp-Pro-His-Pro-Gln-Ile-Pro-Pro|(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-4-oxo-2-[(5-oxopyrrolidine-2-carbonyl)amino]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid|L-Proline, 1-(1-(N-(N2-(1-(N-(1-(N-(N2-(5-oxo-L-prolyl)-L-asparaginyl)-L-tryptophyl)-L-prolyl)-L-histidyl)-L-prolyl)-L-glutaminyl)-L-isoleucyl)-L-prolyl)-|(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-5-Amino-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

Molecular Formula	C57H77N15O14
Molecular Weight	1195.5774 g/mol
LogP	-2.3856
Topological Polar Surface Area	423.79 Ų
Hydrogen Bond Donors	11
Hydrogen Bond Acceptors	14
Rotatable Bonds	26
Exact Mass	1195.5774
Monoisotopic Mass	1195.5774
Heavy Atoms	86
Complexity	3077.8418

Chemical Identifiers

CAS Number	35115-62-9
SMILES	CCC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CN=CN4)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CC6=CNC7=CC=CC=C76)NC(=O)[C@H](CC(=O)N)NC(=O)C8CCC(=O)N8