3-{4-carbamoyl-2-[(5-oxopyrrolidin-2-yl)formamido]butanamido}-3-({1-[(1-{[({1-[(1-{[1-({1-[(1-carbamoyl-2-phenylethyl)carbamoyl]-2-carboxyethyl}carbamoyl)-3-(methylsulfanyl)propyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl)carbamoyl]-2-hydroxyethyl}carbamoyl)methyl]carbamoyl}-2-hydroxypropyl)carbamoyl]-2-[4-(sulfooxy)phenyl]ethyl}carbamoyl)propanoic acid
AlkaPlorer ID: AK250353
Synonym: None
IUPAC Name: 3-[[5-amino-5-oxo-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoyl]amino]-4-[[1-[[1-[[2-[[1-[[1-[[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid
Structure
SMILES: CSCCC(N=C(O)C(CC1=CN=CN1)N=C(O)C(CO)N=C(O)CN=C(O)C(N=C(O)C(CC1=CC=C(OS(=O)(=O)O)C=C1)N=C(O)C(CC(=O)O)N=C(O)C(CCC(=N)O)N=C(O)C1CCC(O)=N1)C(C)O)C(O)=NC(CC(=O)O)C(O)=NC(CC1=CC=CC=C1)C(=N)O
InChI: InChI=1S/C56H75N15O23S2/c1-27(73)46(71-54(88)36(19-29-8-10-31(11-9-29)94-96(91,92)93)67-53(87)39(22-45(79)80)69-49(83)33(12-14-41(57)74)64-48(82)32-13-15-42(75)62-32)56(90)60-24-43(76)63-40(25-72)55(89)68-37(20-30-23-59-26-61-30)51(85)65-34(16-17-95-2)50(84)70-38(21-44(77)78)52(86)66-35(47(58)81)18-28-6-4-3-5-7-28/h3-11,23,26-27,32-40,46,72-73H,12-22,24-25H2,1-2H3,(H2,57,74)(H2,58,81)(H,59,61)(H,60,90)(H,62,75)(H,63,76)(H,64,82)(H,65,85)(H,66,86)(H,67,87)(H,68,89)(H,69,83)(H,70,84)(H,71,88)(H,77,78)(H,79,80)(H,91,92,93)
InChIKey: ZDCLUECBLKCGMB-UHFFFAOYSA-N
Source
Properties Information
Molecule Weight: 1390.4320000000005
TPSA？: 653.9900000000004
MolLogP？: 3.546840000000013
Number of H-Donors: 21
Number of H-Acceptors: 22
RingCount: 4
Activities Information
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