Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004044

Phytochemical name: (2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid

Synonymous chemical names:
dipeptide

External chemical identifiers:
CID:CID_24755478, ChEMBL:CHEMBL493316, ZINC:ZINC000024974897

---

Chemical structure information

SMILES:
CNC(=O)N/C(=N/CCC[C@@H](C(=O)N([C@H](C(=O)O)Cc1ccccc1)C)NC(=O)C)/N

InChI:
InChI=1S/C20H30N6O5/c1-13(27)24-15(10-7-11-23-19(21)25-20(31)22-2)17(28)26(3)16(18(29)30)12-14-8-5-4-6-9-14/h4-6,8-9,15-16H,7,10-12H2,1-3H3,(H,24,27)(H,29,30)(H4,21,22,23,25,31)/t15-,16-/m0/s1

InChIKey:
NXHZAKRRBAPHDQ-HOTGVXAUSA-N

DeepSMILES:
CNC=O)N/C=N/CCC[C@@H]C=O)N[C@H]C=O)O))Ccccccc6))))))))C)))NC=O)C))))))))/N

Functional groups:
C/N=C(\N)NC(=O)NC, CN(C)C(C)=O, CC(=O)O, CC(=O)NC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

---

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: Amino acids and Peptides

NP Classifier Superclass: Small peptides

NP Classifier Class: Dipeptides

NP-Likeness score: 0.034

---

Chemical structure download