tert-butyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate

C25H28N4O4 — CID 16746616

IUPACtert-butyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate
SMILESCc1cccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H28N4O4/c1-16-9-8-12-18(13-16)28-22(30)20-21(27-15-26-20)23(31)29-19(24(32)33-25(2,3)4)14-17-10-6-5-7-11-17/h5-13,15,19H,14H2,1-4H3,(H,26,27)(H,28,30)(H,29,31)/t19-/m0/s1
InChIKeyGYRQGRCMLVJASH-IBGZPJMESA-N
MW448.52 g/mol
LogP3.65
Rot. Bonds7

About tert-butyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate

tert-butyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate (PubChem CID 16746616) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate
PubChem CID16746616
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Nametert-butyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate
SMILESCc1cccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H28N4O4/c1-16-9-8-12-18(13-16)28-22(30)20-21(27-15-26-20)23(31)29-19(24(32)33-25(2,3)4)14-17-10-6-5-7-11-17/h5-13,15,19H,14H2,1-4H3,(H,26,27)(H,28,30)(H,29,31)/t19-/m0/s1
InChIKeyGYRQGRCMLVJASH-IBGZPJMESA-N
XLogP3.65
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of tert-butyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate (CID 16746616) is tert-butyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate is Cc1cccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is GYRQGRCMLVJASH-IBGZPJMESA-N. The full InChI is InChI=1S/C25H28N4O4/c1-16-9-8-12-18(13-16)28-22(30)20-21(27-15-26-20)23(31)29-19(24(32)33-25(2,3)4)14-17-10-6-5-7-11-17/h5-13,15,19H,14H2,1-4H3,(H,26,27)(H,28,30)(H,29,31)/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate?
tert-butyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 448.52 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 16746616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).