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]ethyl}carbamoyl)methyl]carbamoyl}-2-hydroxypropyl)carbamoyl]-2-[4-(sulfooxy)phenyl]ethyl}carbamoyl)propanoic acid
AlkaPlorer ID: AK267844
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]-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(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(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/C60H75N15O22S/c1-30(52(85)70-42(24-35-27-63-29-65-35)56(89)71-40(22-33-11-7-4-8-12-33)55(88)74-43(25-48(80)81)57(90)69-39(51(62)84)21-32-9-5-3-6-10-32)66-47(79)28-64-60(93)50(31(2)76)75-59(92)41(23-34-13-15-36(16-14-34)97-98(94,95)96)72-58(91)44(26-49(82)83)73-54(87)38(17-19-45(61)77)68-53(86)37-18-20-46(78)67-37/h3-16,27,29-31,37-44,50,76H,17-26,28H2,1-2H3,(H2,61,77)(H2,62,84)(H,63,65)(H,64,93)(H,66,79)(H,67,78)(H,68,86)(H,69,90)(H,70,85)(H,71,89)(H,72,91)(H,73,87)(H,74,88)(H,75,92)(H,80,81)(H,82,83)(H,94,95,96)
InChIKey: DAWFXPOSVKWDMQ-UHFFFAOYSA-N
Source
Properties Information
Molecule Weight: 1390.4100000000003
TPSA？: 633.7600000000003
MolLogP？: 5.064040000000016
Number of H-Donors: 20
Number of H-Acceptors: 20
RingCount: 5
Activities Information
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