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

C24H25ClN4O4 — CID 16746621

IUPACtert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C24H25ClN4O4/c1-24(2,3)33-23(32)18(13-15-7-5-4-6-8-15)29-22(31)20-19(26-14-27-20)21(30)28-17-11-9-16(25)10-12-17/h4-12,14,18H,13H2,1-3H3,(H,26,27)(H,28,30)(H,29,31)/t18-/m0/s1
InChIKeyKUVSQOBYZQQDQR-SFHVURJKSA-N
MW468.94 g/mol
LogP4.00
Rot. Bonds7

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

tert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate (PubChem CID 16746621) has the molecular formula C24H25ClN4O4 and a molecular weight of 468.94 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate
PubChem CID16746621
Molecular FormulaC24H25ClN4O4
Molecular Weight468.94 g/mol
Exact Mass468.16
IUPAC Nametert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C24H25ClN4O4/c1-24(2,3)33-23(32)18(13-15-7-5-4-6-8-15)29-22(31)20-19(26-14-27-20)21(30)28-17-11-9-16(25)10-12-17/h4-12,14,18H,13H2,1-3H3,(H,26,27)(H,28,30)(H,29,31)/t18-/m0/s1
InChIKeyKUVSQOBYZQQDQR-SFHVURJKSA-N
XLogP4.00
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.94
LogP ≤ 54.00
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-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of tert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate (CID 16746621) is tert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate is CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is KUVSQOBYZQQDQR-SFHVURJKSA-N. The full InChI is InChI=1S/C24H25ClN4O4/c1-24(2,3)33-23(32)18(13-15-7-5-4-6-8-15)29-22(31)20-19(26-14-27-20)21(30)28-17-11-9-16(25)10-12-17/h4-12,14,18H,13H2,1-3H3,(H,26,27)(H,28,30)(H,29,31)/t18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate?
tert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 468.94 g/mol, XLogP of 4.00, 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-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 16746621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).