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)-3-(methylsulfanyl)propyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl)carbamoyl]ethyl}carbamoyl)methyl]carbamoyl}-2-hydroxypropyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl}carbamoyl)propanoic acid
AlkaPlorer ID: AK155999
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]-4-methylsulfanyl-1-oxobutan-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]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Structure
SMILES: CSCCC(N=C(O)C(CC1=CN=CN1)N=C(O)C(C)N=C(O)CN=C(O)C(N=C(O)C(CC1=CC=C(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/C56H75N15O19S/c1-27(48(82)67-38(21-31-24-59-26-61-31)52(86)65-35(17-18-91-3)51(85)70-39(22-44(77)78)53(87)66-36(47(58)81)19-29-7-5-4-6-8-29)62-43(76)25-60-56(90)46(28(2)72)71-55(89)37(20-30-9-11-32(73)12-10-30)68-54(88)40(23-45(79)80)69-50(84)34(13-15-41(57)74)64-49(83)33-14-16-42(75)63-33/h4-12,24,26-28,33-40,46,72-73H,13-23,25H2,1-3H3,(H2,57,74)(H2,58,81)(H,59,61)(H,60,90)(H,62,76)(H,63,75)(H,64,83)(H,65,86)(H,66,87)(H,67,82)(H,68,88)(H,69,84)(H,70,85)(H,71,89)(H,77,78)(H,79,80)
InChIKey: QRIVCNZEBFSZIP-UHFFFAOYSA-N
Source
Properties Information
Molecule Weight: 1294.3690000000004
TPSA？: 590.3900000000002
MolLogP？: 5.098440000000014
Number of H-Donors: 20
Number of H-Acceptors: 19
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|