4-{2-[2-(2-aminoacetamido)-3-carboxypropanamido]-3-phenylpropanamido}-4-{[1-({1-[2-({1-[(1-{[1-({1-[(3-carbamoyl-1-carboxypropyl)carbamoyl]-3-methylbutyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}-3-carboxypropyl)carbamoyl]-3-carboxypropyl}carbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl}carbamoyl)-3-carboxypropyl]carbamoyl}butanoic acid
AlkaPlorer ID: AK089917
Synonym: None
IUPAC Name: (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
Structure
SMILES: CC[C@H](C)[C@H](N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CC1=CC=CC=C1)N=C(O)[C@H](CC(=O)O)N=C(O)CN)C(=O)N1CCC[C@H]1C(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CC1=CC=C(O)C=C1)C(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](CCC(=N)O)C(=O)O
InChI: InChI=1S/C66H93N13O25/c1-5-34(4)55(78-59(96)41(21-26-53(89)90)71-56(93)38(18-23-50(83)84)72-61(98)44(29-35-10-7-6-8-11-35)77-63(100)46(31-54(91)92)69-49(82)32-67)65(102)79-27-9-12-47(79)64(101)73-40(20-25-52(87)88)57(94)70-39(19-24-51(85)86)58(95)76-45(30-36-13-15-37(80)16-14-36)62(99)75-43(28-33(2)3)60(97)74-42(66(103)104)17-22-48(68)81/h6-8,10-11,13-16,33-34,38-47,55,80H,5,9,12,17-32,67H2,1-4H3,(H2,68,81)(H,69,82)(H,70,94)(H,71,93)(H,72,98)(H,73,101)(H,74,97)(H,75,99)(H,76,95)(H,77,100)(H,78,96)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,103,104)/t34-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,55-/m0/s1
InChIKey: ZNEKMMIWGPUTGR-SQJOKQRMSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Gardenia jasminoides | Gardenia | Rubiaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 1468.536
TPSA？: 660.3400000000003
MolLogP？: 5.804270000000013
Number of H-Donors: 20
Number of H-Acceptors: 20
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| None | Unchecked | IC50 | 3700.0 | nM | 10.1021/jm00107a043 |