2-{[1-(2-{[1-(2-{6-amino-2-[2-(2-{2-[2-({1-[2-(2-amino-4-carbamoylbutanamido)-5-carbamimidamidopentanoyl]pyrrolidin-2-yl}formamido)-5-carbamimidamidopentanamido]-4-methylpentanamido}-3-hydroxypropanamido)-3-(1H-imidazol-4-yl)propanamido]hexanamido}acetyl)pyrrolidin-2-yl]formamido}-4-(methylsulfanyl)butanoyl)pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid

CAS: 217082-58-1

Formula: C69H111N23O16S

SMILES: CSCCC(NC(=O)C1CCCN1C(=O)CNC(=O)C(CCCCN)NC(=O)C(CC1=CNC=N1)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCCN1C(=O)C(CCCNC(N)=N)NC(=O)C(N)CCC(N)=O)C(=O)N1CCCC1C(=O)NC(CC1=CC=CC=C1)C(O)=O

IUPAC: 2-{[1-(2-{[1-(2-{6-amino-2-[2-(2-{2-[2-({1-[2-(2-amino-4-carbamoylbutanamido)-5-carbamimidamidopentanoyl]pyrrolidin-2-yl}formamido)-5-carbamimidamidopentanamido]-4-methylpentanamido}-3-hydroxypropanamido)-3-(1H-imidazol-4-yl)propanamido]hexanamido}acetyl)pyrrolidin-2-yl]formamido}-4-(methylsulfanyl)butanoyl)pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid

InChI: InChI=1/C69H111N23O16S/c1-39(2)32-47(86-58(98)44(17-9-26-78-68(73)74)83-63(103)52-20-12-29-91(52)65(105)45(18-10-27-79-69(75)76)84-56(96)42(71)22-23-54(72)94)59(99)89-50(37-93)61(101)87-48(34-41-35-77-38-81-41)60(100)82-43(16-7-8-25-70)57(97)80-36-55(95)9

Composition: C (53.44%), H (7.21%), N (20.77%), O (16.51%), S (2.07%)

Molar Mass: 1550.85

Atom Count: 220

Heavy Atom Count: 109