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HIT ID:HIT218698007
Cas No:137181-56-7
Common Name:(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{[(2S)-1-[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-{[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanamido]-4-carbamoylbutanamido]-3-hydroxypropanamido]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]hexanamido]-5-carbamimidamidopentanamido]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}hexanamido]-4-(methylsulfanyl)butanamido]-4-carbamoylbutanamido]-3-hydroxybutanamido]butanedioic acid
Common Name:(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{[(2S)-1-[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-{[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanamido]-4-carbamoylbutanamido]-3-hydroxypropanamido]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]hexanamido]-5-carbamimidamidopentanamido]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}hexanamido]-4-(methylsulfanyl)butanamido]-4-carbamoylbutanamido]-3-hydroxybutanamido]butanedioic acid
IUPAC:(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{[(2S)-1-[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-{[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanamido]-4-carbamoylbutanamido]-3-hydroxypropanamido]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]hexanamido]-5-carbamimidamidopentanamido]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}hexanamido]-4-(methylsulfanyl)butanamido]-4-carbamoylbutanamido]-3-hydroxybutanamido]butanedioic acid
IUPAC:(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{[(2S)-1-[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-{[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanamido]-4-carbamoylbutanamido]-3-hydroxypropanamido]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]hexanamido]-5-carbamimidamidopentanamido]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}hexanamido]-4-(methylsulfanyl)butanamido]-4-carbamoylbutanamido]-3-hydroxybutanamido]butanedioic acid
InChI key:LWKMQFABIRSLII-MGZLOUMQSA-N

Molecular Formula:C85H144N26O28S
Molecular Weight:2010.3
Hydrogen Bond Donor (HBD):
Hydrogen Bond Acceptor (HBA):
LogP:
SMILES:CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(O)=O
SMILES:CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(O)=O

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