Name: Scyliorhinin II
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HIT ID:HIT218698242
Cas No:112748-19-3
Common Name:Scyliorhinin II
IUPAC:2-[(6S,9S,15R,20R,23S,26S)-15-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]-3-carbamoylpropanamido]-3-hydroxypropanamido]hexanamido]-20-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}-2-phenylethyl]carbamoyl}-6-(carboxymethyl)-2,5,8,14,22,25-hexaoxo-17,18-dithia-1,4,7,13,21,24-hexaazatricyclo[24.3.0.0^{9,13}]nonacosan-23-yl]acetic acid
IUPAC:2-[(6S,9S,15R,20R,23S,26S)-15-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]-3-carbamoylpropanamido]-3-hydroxypropanamido]hexanamido]-20-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}-2-phenylethyl]carbamoyl}-6-(carboxymethyl)-2,5,8,14,22,25-hexaoxo-17,18-dithia-1,4,7,13,21,24-hexaazatricyclo[24.3.0.0^{9,13}]nonacosan-23-yl]acetic acid
InChI key:BIVHHUZLTJIRQO-BAPDVVNWSA-N

Molecular Formula:C77H119N21O26S3
Molecular Weight:1851.1
Hydrogen Bond Donor (HBD):
Hydrogen Bond Acceptor (HBA):
LogP:
SMILES:CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(O)=O)C(=O)N1)C(C)C)C(N)=O
SMILES:CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(O)=O)C(=O)N1)C(C)C)C(N)=O

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