benzyl (2S)-4-methyl-2-[[4-[[(1S)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate

C26H30N4O4 — CID 16745378

IUPACbenzyl (2S)-4-methyl-2-[[4-[[(1S)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate
SMILESCC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H30N4O4/c1-17(2)14-21(26(33)34-15-19-10-6-4-7-11-19)30-25(32)23-22(27-16-28-23)24(31)29-18(3)20-12-8-5-9-13-20/h4-13,16-18,21H,14-15H2,1-3H3,(H,27,28)(H,29,31)(H,30,32)/t18-,21-/m0/s1
InChIKeyKBERIYGEKPLRHZ-RXVVDRJESA-N
MW462.55 g/mol
LogP3.79
Rot. Bonds10

About benzyl (2S)-4-methyl-2-[[4-[[(1S)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate

benzyl (2S)-4-methyl-2-[[4-[[(1S)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate (PubChem CID 16745378) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is benzyl (2S)-4-methyl-2-[[4-[[(1S)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate.

Molecular Properties

Compound Namebenzyl (2S)-4-methyl-2-[[4-[[(1S)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate
PubChem CID16745378
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Namebenzyl (2S)-4-methyl-2-[[4-[[(1S)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate
SMILESCC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H30N4O4/c1-17(2)14-21(26(33)34-15-19-10-6-4-7-11-19)30-25(32)23-22(27-16-28-23)24(31)29-18(3)20-12-8-5-9-13-20/h4-13,16-18,21H,14-15H2,1-3H3,(H,27,28)(H,29,31)(H,30,32)/t18-,21-/m0/s1
InChIKeyKBERIYGEKPLRHZ-RXVVDRJESA-N
XLogP3.79
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze benzyl (2S)-4-methyl-2-[[4-[[(1S)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate with MolForge

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Related Compounds

4-[[[5-[[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxohexan-2-yl]amino]-oxomethyl]-1H-imidazol-4-yl]-oxomethyl]amino]benzoic acid ethyl ester
CID 16746599
Ilp-IV-50
CID 16746604
Ilp-IV-15
CID 16746610
ethyl 4-[(4-methylphenyl)carbamoyl]-1H-imidazole-5-carboxylate
CID 847566
(phenylmethyl) (2S)-2-[[5-(3,4-dihydro-1H-isoquinolin-2-ylcarbonyl)-1H-imidazol-4-yl]carbonylamino]-4-methyl-pentanoate
CID 16746565
Ilp-IV-14
CID 16746597
Ilp-IV-11
CID 16746616
Ilp-IV-19
CID 16746630
Dipeptidyl nitrile, 16g
CID 23648427
Ilp-III-3
CID 24793486
ethyl 4-{[(2-methylphenyl)amino]carbonyl}-1H-imidazole-5-carboxylate
CID 572364
(2S)-2-[[4-[[(1S)-2-tert-butoxy-2-keto-1-methyl-ethyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]-4-methyl-valeric acid benzyl ester
CID 16746570

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-methyl-2-[[4-[[(1S)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate?
The IUPAC name of benzyl (2S)-4-methyl-2-[[4-[[(1S)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate (CID 16745378) is benzyl (2S)-4-methyl-2-[[4-[[(1S)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate.
What is the SMILES notation for benzyl (2S)-4-methyl-2-[[4-[[(1S)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate?
The canonical SMILES for benzyl (2S)-4-methyl-2-[[4-[[(1S)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate is CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)c1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-4-methyl-2-[[4-[[(1S)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate?
The InChIKey is KBERIYGEKPLRHZ-RXVVDRJESA-N. The full InChI is InChI=1S/C26H30N4O4/c1-17(2)14-21(26(33)34-15-19-10-6-4-7-11-19)30-25(32)23-22(27-16-28-23)24(31)29-18(3)20-12-8-5-9-13-20/h4-13,16-18,21H,14-15H2,1-3H3,(H,27,28)(H,29,31)(H,30,32)/t18-,21-/m0/s1.
What are the key properties of benzyl (2S)-4-methyl-2-[[4-[[(1S)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate?
benzyl (2S)-4-methyl-2-[[4-[[(1S)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate has a molecular weight of 462.55 g/mol, XLogP of 3.79, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-methyl-2-[[4-[[(1S)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate is sourced from PubChem (CID 16745378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).