3-{4-carbamoyl-2-[(5-oxopyrrolidin-2-yl)formamido]butanamido}-3-({1-[({[1-({[(1-{[1-({1-[(1-carbamoyl-2-phenylethyl)carbamoyl]-2-carboxyethyl}carbamoyl)-3-(methylsulfanyl)propyl]carbamoyl}-2-(1H-indol-3-yl)ethyl)carbamoyl]methyl}carbamoyl)-2-hydroxypropyl]carbamoyl}methyl)carbamoyl]-2-[4-(sulfooxy)phenyl]ethyl}carbamoyl)propanoic acid
AlkaPlorer ID: AK342336
Synonym: None
IUPAC Name: (3S)-3-[[(2S)-5-amino-5-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-[[(2S)-1-[[2-[[(2S,3R)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-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-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid
Structure
SMILES: CSCC[C@H](N=C(O)[C@H](CC1=CNC2=CC=CC=C12)N=C(O)CN=C(O)[C@@H](N=C(O)CN=C(O)[C@H](CC1=CC=C(OS(=O)(=O)O)C=C1)N=C(O)[C@H](CC(=O)O)N=C(O)[C@H](CCC(=N)O)N=C(O)[C@@H]1CCC(O)=N1)[C@@H](C)O)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=N)O
InChI: InChI=1S/C60H76N14O22S2/c1-30(75)51(74-48(79)29-64-53(85)41(23-32-12-14-34(15-13-32)96-98(93,94)95)71-59(91)44(26-50(82)83)72-55(87)38(16-18-45(61)76)68-54(86)37-17-19-46(77)66-37)60(92)65-28-47(78)67-42(24-33-27-63-36-11-7-6-10-35(33)36)57(89)69-39(20-21-97-2)56(88)73-43(25-49(80)81)58(90)70-40(52(62)84)22-31-8-4-3-5-9-31/h3-15,27,30,37-44,51,63,75H,16-26,28-29H2,1-2H3,(H2,61,76)(H2,62,84)(H,64,85)(H,65,92)(H,66,77)(H,67,78)(H,68,86)(H,69,89)(H,70,90)(H,71,91)(H,72,87)(H,73,88)(H,74,79)(H,80,81)(H,82,83)(H,93,94,95)/t30-,37+,38+,39+,40+,41+,42+,43+,44+,51+/m1/s1
InChIKey: BGNOQJUWVZTAOQ-LTEIEDTJSA-N
Source
Properties Information
Molecule Weight: 1409.4780000000003
TPSA？: 620.8700000000002
MolLogP？: 5.944140000000014
Number of H-Donors: 20
Number of H-Acceptors: 20
RingCount: 5
Activities Information
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