2-[benzyl-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]acetic acid

C18H23N5O4 — CID 67422343

IUPAC2-[benzyl-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]acetic acid
SMILESCNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN(CC(=O)O)Cc1ccccc1
InChIInChI=1S/C18H23N5O4/c1-19-18(27)15(7-14-8-20-12-21-14)22-16(24)10-23(11-17(25)26)9-13-5-3-2-4-6-13/h2-6,8,12,15H,7,9-11H2,1H3,(H,19,27)(H,20,21)(H,22,24)(H,25,26)/t15-/m0/s1
InChIKeyFBCQLKPAEPSOTR-HNNXBMFYSA-N
MW373.41 g/mol
LogP-0.23
Rot. Bonds10

About 2-[benzyl-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]acetic acid

2-[benzyl-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]acetic acid (PubChem CID 67422343) has the molecular formula C18H23N5O4 and a molecular weight of 373.41 g/mol. Its IUPAC name is 2-[benzyl-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[benzyl-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]acetic acid
PubChem CID67422343
Molecular FormulaC18H23N5O4
Molecular Weight373.41 g/mol
Exact Mass373.18
IUPAC Name2-[benzyl-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]acetic acid
SMILESCNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN(CC(=O)O)Cc1ccccc1
InChIInChI=1S/C18H23N5O4/c1-19-18(27)15(7-14-8-20-12-21-14)22-16(24)10-23(11-17(25)26)9-13-5-3-2-4-6-13/h2-6,8,12,15H,7,9-11H2,1H3,(H,19,27)(H,20,21)(H,22,24)(H,25,26)/t15-/m0/s1
InChIKeyFBCQLKPAEPSOTR-HNNXBMFYSA-N
XLogP-0.23
TPSA127.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[benzyl-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]acetic acid with MolForge

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Related Compounds

Ggti-2418
CID 11539477
Phe-His
CID 9966159
N-Benzoylhistidine
CID 100001
methyl (2S)-2-(benzylamino)-3-(1H-imidazol-4-yl)propanoate
CID 7017202
N-(Carboxymethyl)-N-(3-Phenylpropyl)glycyl-N-Methyl-L-Histidinamide
CID 54589400
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[2-(1H-imidazol-4-ylformamido)propan-2-yl]-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54712035
Methyl N-(Carboxymethyl)-N-(3-Phenylpropyl)glycyl-L-Histidinate
CID 71297169
6-((2-(1H-Imidazol-5-yl)ethyl)amino)-N-(4-(trifluoromethyl)phenyl)heptanamide
CID 124846
Ac-His-Arg-D-Phe(4-I)-Tic-NH2
CID 132180597
Ac-His-Arg-D-Phe(4-I)-D-Tic-NH2
CID 132180653
Histidylphenylalanine
CID 152198
Ac-Ser-Ala-Val-Phe-His-al
CID 56849839

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]acetic acid?
The IUPAC name of 2-[benzyl-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]acetic acid (CID 67422343) is 2-[benzyl-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]acetic acid.
What is the SMILES notation for 2-[benzyl-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]acetic acid?
The canonical SMILES for 2-[benzyl-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]acetic acid is CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN(CC(=O)O)Cc1ccccc1.
What is the InChIKey of 2-[benzyl-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]acetic acid?
The InChIKey is FBCQLKPAEPSOTR-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23N5O4/c1-19-18(27)15(7-14-8-20-12-21-14)22-16(24)10-23(11-17(25)26)9-13-5-3-2-4-6-13/h2-6,8,12,15H,7,9-11H2,1H3,(H,19,27)(H,20,21)(H,22,24)(H,25,26)/t15-/m0/s1.
What are the key properties of 2-[benzyl-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]acetic acid?
2-[benzyl-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]acetic acid has a molecular weight of 373.41 g/mol, XLogP of -0.23, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 67422343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).