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)-2-phenylethyl]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: AK269174
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]-1-oxo-3-phenylpropan-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: CC(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(O)=NCC(O)=NC(CO)C(O)=NC(CC1=CN=CN1)C(O)=NC(CC1=CC=CC=C1)C(O)=NC(CC(=O)O)C(O)=NC(CC1=CC=CC=C1)C(=N)O
InChI: InChI=1S/C60H75N15O23S/c1-30(77)50(75-58(92)40(22-33-12-14-35(15-13-33)98-99(95,96)97)71-57(91)43(25-49(83)84)73-53(87)37(16-18-45(61)78)68-52(86)36-17-19-46(79)66-36)60(94)64-27-47(80)67-44(28-76)59(93)72-41(23-34-26-63-29-65-34)55(89)70-39(21-32-10-6-3-7-11-32)54(88)74-42(24-48(81)82)56(90)69-38(51(62)85)20-31-8-4-2-5-9-31/h2-15,26,29-30,36-44,50,76-77H,16-25,27-28H2,1H3,(H2,61,78)(H2,62,85)(H,63,65)(H,64,94)(H,66,79)(H,67,80)(H,68,86)(H,69,90)(H,70,89)(H,71,91)(H,72,93)(H,73,87)(H,74,88)(H,75,92)(H,81,82)(H,83,84)(H,95,96,97)
InChIKey: ZFVKLVHLBMBQLR-UHFFFAOYSA-N
Source
Properties Information
Molecule Weight: 1406.4090000000003
TPSA？: 653.9900000000004
MolLogP？: 4.036440000000018
Number of H-Donors: 21
Number of H-Acceptors: 21
RingCount: 5
Activities Information
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