benzyl (2S)-2-[[4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate

C31H30N4O6 — CID 24789505

IUPACbenzyl (2S)-2-[[4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate
SMILESC[C@H](NC(=O)c1nc[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C31H30N4O6/c1-21(30(38)40-18-23-13-7-3-8-14-23)34-28(36)26-27(33-20-32-26)29(37)35-25(17-22-11-5-2-6-12-22)31(39)41-19-24-15-9-4-10-16-24/h2-16,20-21,25H,17-19H2,1H3,(H,32,33)(H,34,36)(H,35,37)/t21-,25-/m0/s1
InChIKeyPVNVTOXKKWKBNB-OFVILXPXSA-N
MW554.60 g/mol
LogP3.36
Rot. Bonds12

About benzyl (2S)-2-[[4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate

benzyl (2S)-2-[[4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate (PubChem CID 24789505) has the molecular formula C31H30N4O6 and a molecular weight of 554.60 g/mol. Its IUPAC name is benzyl (2S)-2-[[4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate
PubChem CID24789505
Molecular FormulaC31H30N4O6
Molecular Weight554.60 g/mol
Exact Mass554.22
IUPAC Namebenzyl (2S)-2-[[4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate
SMILESC[C@H](NC(=O)c1nc[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C31H30N4O6/c1-21(30(38)40-18-23-13-7-3-8-14-23)34-28(36)26-27(33-20-32-26)29(37)35-25(17-22-11-5-2-6-12-22)31(39)41-19-24-15-9-4-10-16-24/h2-16,20-21,25H,17-19H2,1H3,(H,32,33)(H,34,36)(H,35,37)/t21-,25-/m0/s1
InChIKeyPVNVTOXKKWKBNB-OFVILXPXSA-N
XLogP3.36
TPSA139.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.60
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of benzyl (2S)-2-[[4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate (CID 24789505) is benzyl (2S)-2-[[4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for benzyl (2S)-2-[[4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for benzyl (2S)-2-[[4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate is C[C@H](NC(=O)c1nc[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is PVNVTOXKKWKBNB-OFVILXPXSA-N. The full InChI is InChI=1S/C31H30N4O6/c1-21(30(38)40-18-23-13-7-3-8-14-23)34-28(36)26-27(33-20-32-26)29(37)35-25(17-22-11-5-2-6-12-22)31(39)41-19-24-15-9-4-10-16-24/h2-16,20-21,25H,17-19H2,1H3,(H,32,33)(H,34,36)(H,35,37)/t21-,25-/m0/s1.
What are the key properties of benzyl (2S)-2-[[4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate?
benzyl (2S)-2-[[4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 554.60 g/mol, XLogP of 3.36, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 24789505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).