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

C31H38N4O6 — CID 24793486

IUPACbenzyl (2S)-4-methyl-2-[[4-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate
SMILESCC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C31H38N4O6/c1-20(2)15-24(30(38)40-17-22-11-7-5-8-12-22)34-28(36)26-27(33-19-32-26)29(37)35-25(16-21(3)4)31(39)41-18-23-13-9-6-10-14-23/h5-14,19-21,24-25H,15-18H2,1-4H3,(H,32,33)(H,34,36)(H,35,37)/t24-,25-/m0/s1
InChIKeyMWCLFXWKGXUFLG-DQEYMECFSA-N
MW562.67 g/mol
LogP4.19
Rot. Bonds14

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

benzyl (2S)-4-methyl-2-[[4-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate (PubChem CID 24793486) has the molecular formula C31H38N4O6 and a molecular weight of 562.67 g/mol. Its IUPAC name is benzyl (2S)-4-methyl-2-[[4-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate.

Molecular Properties

Compound Namebenzyl (2S)-4-methyl-2-[[4-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate
PubChem CID24793486
Molecular FormulaC31H38N4O6
Molecular Weight562.67 g/mol
Exact Mass562.28
IUPAC Namebenzyl (2S)-4-methyl-2-[[4-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate
SMILESCC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C31H38N4O6/c1-20(2)15-24(30(38)40-17-22-11-7-5-8-12-22)34-28(36)26-27(33-19-32-26)29(37)35-25(16-21(3)4)31(39)41-18-23-13-9-6-10-14-23/h5-14,19-21,24-25H,15-18H2,1-4H3,(H,32,33)(H,34,36)(H,35,37)/t24-,25-/m0/s1
InChIKeyMWCLFXWKGXUFLG-DQEYMECFSA-N
XLogP4.19
TPSA139.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.67
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-methyl-2-[[4-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate?
The IUPAC name of benzyl (2S)-4-methyl-2-[[4-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate (CID 24793486) is benzyl (2S)-4-methyl-2-[[4-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate.
What is the SMILES notation for benzyl (2S)-4-methyl-2-[[4-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate?
The canonical SMILES for benzyl (2S)-4-methyl-2-[[4-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate is CC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-4-methyl-2-[[4-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate?
The InChIKey is MWCLFXWKGXUFLG-DQEYMECFSA-N. The full InChI is InChI=1S/C31H38N4O6/c1-20(2)15-24(30(38)40-17-22-11-7-5-8-12-22)34-28(36)26-27(33-19-32-26)29(37)35-25(16-21(3)4)31(39)41-18-23-13-9-6-10-14-23/h5-14,19-21,24-25H,15-18H2,1-4H3,(H,32,33)(H,34,36)(H,35,37)/t24-,25-/m0/s1.
What are the key properties of benzyl (2S)-4-methyl-2-[[4-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate?
benzyl (2S)-4-methyl-2-[[4-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate has a molecular weight of 562.67 g/mol, XLogP of 4.19, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-methyl-2-[[4-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate is sourced from PubChem (CID 24793486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).