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]ethyl}carbamoyl)methyl]carbamoyl}-2-hydroxypropyl)carbamoyl]-2-[4-(sulfooxy)phenyl]ethyl}carbamoyl)propanoic acid
AlkaPlorer ID: AK135134
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]-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(C)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/C56H75N15O22S2/c1-27(48(81)67-38(21-31-24-59-26-61-31)52(85)65-35(17-18-94-3)51(84)70-39(22-44(76)77)53(86)66-36(47(58)80)19-29-7-5-4-6-8-29)62-43(75)25-60-56(89)46(28(2)72)71-55(88)37(20-30-9-11-32(12-10-30)93-95(90,91)92)68-54(87)40(23-45(78)79)69-50(83)34(13-15-41(57)73)64-49(82)33-14-16-42(74)63-33/h4-12,24,26-28,33-40,46,72H,13-23,25H2,1-3H3,(H2,57,73)(H2,58,80)(H,59,61)(H,60,89)(H,62,75)(H,63,74)(H,64,82)(H,65,85)(H,66,86)(H,67,81)(H,68,87)(H,69,83)(H,70,84)(H,71,88)(H,76,77)(H,78,79)(H,90,91,92)
InChIKey: NKOLYCGOPOQKRH-UHFFFAOYSA-N
Source
Properties Information
Molecule Weight: 1374.4330000000004
TPSA？: 633.7600000000002
MolLogP？: 4.574440000000016
Number of H-Donors: 20
Number of H-Acceptors: 21
RingCount: 4
Activities Information
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