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}-2-[4-(sulfooxy)phenyl]ethyl)carbamoyl]propanoic acid
AlkaPlorer ID: AK260798
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]-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]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid
Structure
SMILES: CSCCC(N=C(O)C(CC1=CNC2=CC=CC=C12)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/C58H73N13O21S2/c1-29(72)49(71-57(87)40(23-31-12-14-33(15-13-31)92-94(89,90)91)68-56(86)43(26-48(78)79)69-52(82)37(16-18-44(59)73)65-51(81)36-17-19-45(74)63-36)58(88)62-28-46(75)64-41(24-32-27-61-35-11-7-6-10-34(32)35)54(84)66-38(20-21-93-2)53(83)70-42(25-47(76)77)55(85)67-39(50(60)80)22-30-8-4-3-5-9-30/h3-15,27,29,36-43,49,61,72H,16-26,28H2,1-2H3,(H2,59,73)(H2,60,80)(H,62,88)(H,63,74)(H,64,75)(H,65,81)(H,66,84)(H,67,85)(H,68,86)(H,69,82)(H,70,83)(H,71,87)(H,76,77)(H,78,79)(H,89,90,91)
InChIKey: YRALAIOMGQZKOW-UHFFFAOYSA-N
Reference
Peptides from Australian frogs. Structures of the caerins and caeridin 1 from Litoria splendida
PubChem CID: 16132921
CAS: 17650-98-5
LOTUS: LTS0269393
COCONUT: CNP0111634
Source
Properties Information
Molecule Weight: 1352.4260000000006
TPSA？: 588.2800000000002
MolLogP？: 5.987640000000014
Number of H-Donors: 19
Number of H-Acceptors: 19
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
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