Xentrivalpeptide I

AlkaPlorer ID: AK058624

Synonym: None

IUPAC Name: (2S)-N-[(3R,6S,7R,10S,13S,16S,19S)-3-benzyl-7-methyl-2,5,9,12,15,18-hexaoxo-10,13,16-tri(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-3-methyl-2-[(2-phenylacetyl)amino]pentanamide

Structure

SMILES: CCC(C)[C@H](N=C(O)CC1=CC=CC=C1)C(O)=N[C@@H]1C(O)=N[C@H](CC2=CC=CC=C2)C(=O)N2CCC[C@H]2C(O)=N[C@@H](C(C)C)C(O)=N[C@@H](C(C)C)C(O)=N[C@@H](C(C)C)C(=O)O[C@@H]1C

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InChI: InChI=1S/C47H67N7O9/c1-10-29(8)39(49-35(55)25-32-20-15-12-16-21-32)44(59)53-40-30(9)63-47(62)38(28(6)7)52-43(58)37(27(4)5)51-42(57)36(26(2)3)50-41(56)34-22-17-23-54(34)46(61)33(48-45(40)60)24-31-18-13-11-14-19-31/h11-16,18-21,26-30,33-34,36-40H,10,17,22-25H2,1-9H3,(H,48,60)(H,49,55)(H,50,56)(H,51,57)(H,52,58)(H,53,59)/t29?,30-,33-,34+,36+,37+,38+,39+,40+/m1/s1

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InChIKey: WUAZBFIPYKXGNS-DKTBIUJPSA-N

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Source

Properties Information

Molecule Weight: 874.0930000000001

TPSA: 242.14999999999995

MolLogP: 7.372800000000007

Number of H-Donors: 6

Number of H-Acceptors: 9

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi

Metabolism Information