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HIT ID:HIT218658595
Cas No:37548-29-1
Common Name:(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-3-carbamoylpropanamido]acetamido}propanamido]-4-carboxybutanamido]-3-carboxypropanamido]-4-carboxybutanamido]-3-hydroxypropanamido]propanamido]-4-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S)-3-carboxy-1-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}propyl]carbamoyl}-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl}ethyl]carbamoyl}butanoic acid
Common Name:(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-3-carbamoylpropanamido]acetamido}propanamido]-4-carboxybutanamido]-3-carboxypropanamido]-4-carboxybutanamido]-3-hydroxypropanamido]propanamido]-4-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S)-3-carboxy-1-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}propyl]carbamoyl}-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl}ethyl]carbamoyl}butanoic acid
IUPAC:(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-3-carbamoylpropanamido]acetamido}propanamido]-4-carboxybutanamido]-3-carboxypropanamido]-4-carboxybutanamido]-3-hydroxypropanamido]propanamido]-4-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S)-3-carboxy-1-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}propyl]carbamoyl}-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl}ethyl]carbamoyl}butanoic acid
IUPAC:(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-3-carbamoylpropanamido]acetamido}propanamido]-4-carboxybutanamido]-3-carboxypropanamido]-4-carboxybutanamido]-3-hydroxypropanamido]propanamido]-4-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S)-3-carboxy-1-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}propyl]carbamoyl}-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl}ethyl]carbamoyl}butanoic acid
InChIKey:VNYTZTMGIJDKGF-SYGRCPSDSA-N

Molecular Formula:C90H125N19O32
Molecular Weight:1985.091
Hydrogen Bond Donor (HBD):
Hydrogen Bond Acceptor (HBA):
LogP:
SMILES:CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
SMILES:CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O

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