(2S)-2-[(2R,3R)-2-[(2S)-2-[(2R)-2-amino-3-sulfanylpropanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-N-[(1S)-1-{[(2R)-1-[(2S)-2-{[(1S,2S)-1-(carbamoylmethylcarbamoyl)-2-methylbutyl]carbamoyl}pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]carb
AlkaPlorer ID: AK111800
Synonym: None
IUPAC Name: (2S)-N-[(2S)-1-[[(2R)-1-[(2S)-2-[[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2R,3R)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide
Structure
SMILES: CC[C@@H](C)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)CC
InChI: InChI=1S/C42H67N11O12S2/c1-5-21(3)33(40(63)46-17-32(45)57)52-39(62)30-8-7-15-53(30)42(65)29(20-67)50-38(61)28(18-54)49-36(59)26(13-14-31(44)56)47-41(64)34(22(4)6-2)51-37(60)27(48-35(58)25(43)19-66)16-23-9-11-24(55)12-10-23/h9-12,21-22,25-30,33-34,54-55,66-67H,5-8,13-20,43H2,1-4H3,(H2,44,56)(H2,45,57)(H,46,63)(H,47,64)(H,48,58)(H,49,59)(H,50,61)(H,51,60)(H,52,62)/t21-,22+,25-,26-,27-,28-,29-,30-,33-,34+/m0/s1
InChIKey: MAOSLUBGVKVOCE-CPPCOKNQSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Entada rheedei | Entada | Fabaceae | Fabales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| Achillea filipendulina | Achillea | Asteraceae | Asterales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 982.1969999999995
TPSA？: 376.6699999999999
MolLogP？: -4.027100000000007
Number of H-Donors: 14
Number of H-Acceptors: 15
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|