Summary

IMPPAT Phytochemical identifier: IMPHY009225

Phytochemical name: Saropeptate

Synonymous chemical names:
saropeptate

External chemical identifiers:
CID:101617523

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Chemical structure information

SMILES:
CC(=O)OC[C@@H](N(C(=O)c1ccccc1)[C@H](C(=O)N)Cc1ccccc1)Cc1ccccc1

InChI:
InChI=1S/C27H28N2O4/c1-20(30)33-19-24(17-21-11-5-2-6-12-21)29(27(32)23-15-9-4-10-16-23)25(26(28)31)18-22-13-7-3-8-14-22/h2-16,24-25H,17-19H2,1H3,(H2,28,31)/t24-,25-/m0/s1

InChIKey:
KSZFGHXIMTUCKY-DQEYMECFSA-N

DeepSMILES:
CC=O)OC[C@@H]NC=O)cccccc6)))))))[C@H]C=O)N))Ccccccc6)))))))))Ccccccc6

Functional groups:
CC(N)=O, COC(C)=O, cC(=O)N(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(c1ccccc1)N(CCc1ccccc1)CCc1ccccc1

Scaffold Graph/Node level:
OC(C1CCCCC1)N(CCC1CCCCC1)CCC1CCCCC1

Scaffold Graph level:
CC(C1CCCCC1)C(CCC1CCCCC1)CCC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Amino acids, peptides, and analogues

NP Classifier Biosynthetic pathway: Alkaloids, Amino acids and Peptides

NP Classifier Superclass: Peptide alkaloids, Small peptides

NP Classifier Class: Dipeptides, Simple amide alkaloids

NP-Likeness score: -0.141

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Chemical structure download