3-{4-carbamoyl-2-[(5-oxopyrrolidin-2-yl)formamido]butanamido}-3-[(1-{[1-({[(1-{[1-({1-[(1-carbamoyl-2-phenylethyl)carbamoyl]-2-carboxyethyl}carbamoyl)-2-phenylethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl)carbamoyl]methyl}carbamoyl)-2-hydroxypropyl]carbamoyl}-2-[4-(sulfooxy)phenyl]ethyl)carbamoyl]propanoic acid
AlkaPlorer ID: AK269198
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-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-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(NC(=O)C(CC1=CC=C(OS(=O)(=O)O)C=C1)NC(=O)C(CC(=O)O)NC(=O)C(CCC(N)=O)NC(=O)C1CCC(=O)N1)C(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C12)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/C62H73N13O21S/c1-32(76)53(75-61(91)44(26-35-16-18-37(19-17-35)96-97(93,94)95)72-60(90)47(29-52(82)83)73-56(86)41(20-22-48(63)77)69-55(85)40-21-23-49(78)67-40)62(92)66-31-50(79)68-45(27-36-30-65-39-15-9-8-14-38(36)39)58(88)71-43(25-34-12-6-3-7-13-34)57(87)74-46(28-51(80)81)59(89)70-42(54(64)84)24-33-10-4-2-5-11-33/h2-19,30,32,40-47,53,65,76H,20-29,31H2,1H3,(H2,63,77)(H2,64,84)(H,66,92)(H,67,78)(H,68,79)(H,69,85)(H,70,89)(H,71,88)(H,72,90)(H,73,86)(H,74,87)(H,75,91)(H,80,81)(H,82,83)(H,93,94,95)
InChIKey: CDPLVWQVINYULI-UHFFFAOYSA-N
Source
Properties Information
Molecule Weight: 1368.4030000000002
TPSA？: 551.3999999999999
MolLogP？: -4.025700000000025
Number of H-Donors: 17
Number of H-Acceptors: 18
RingCount: 6
Activities Information
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