(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-{[(2R)-1-[(2S)-2-[(2R)-2-{2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}-3-hydroxypropanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-4-carbamoylbutanamido]hexanamido]-3-hydroxypropanamido]-4-carbamoylbutanamido]-5-carbamimidamidopentanamido]-3-hydroxypropanamido]-4-carbamoylbutanamido]-3-carboxypropanamido]-4-{[(1S)-2-carbamoyl-1-carboxyethyl]carbamoyl}butanoic acid

CAS: 98474-59-0

Formula: C71H113N23O28

SMILES: CC(C)C[C@H](NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(N)=O)C(O)=O

IUPAC: (4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-{[(2R)-1-[(2S)-2-[(2R)-2-{2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}-3-hydroxypropanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-4-carbamoylbutanamido]hexanamido]-3-hydroxypropanamido]-4-carbamoylbutanamido]-5-carbamimidamidopentanamido]-3-hydroxypropanamido]-4-carbamoylbutanamido]-3-carboxypropanamido]-4-{[(1S)-2-carbamoyl-1-carboxyethyl]carbamoyl}butanoic acid

InChI: InChI=1S/C71H113N23O28/c1-33(2)25-44(90-65(116)46(30-95)82-54(103)29-81-57(108)36(73)26-34-10-12-35(98)13-11-34)69(120)94-24-6-9-49(94)68(119)88-41(16-20-52(76)101)61(112)83-37(7-3-4-22-72)58(109)92-47(31-96)66(117)86-39(14-18-50(74)99)60(111)84-38(8-5-23

Composition: C (49.10%), H (6.56%), N (18.55%), O (25.79%)

Molar Mass: 1736.818

Atom Count: 235

Heavy Atom Count: 122