methyl N-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-N-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]carbamate

C30H32FN5O4 — CID 146223995

IUPACmethyl N-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-N-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]carbamate
SMILESCOC(=O)N(CCCCN1C(=O)C(c2ccccc2)(c2ccccc2)N=C1N)C(=O)[C@@H](N)Cc1ccc(F)cc1
InChIInChI=1S/C30H32FN5O4/c1-40-29(39)35(26(37)25(32)20-21-14-16-24(31)17-15-21)18-8-9-19-36-27(38)30(34-28(36)33,22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-7,10-17,25H,8-9,18-20,32H2,1H3,(H2,33,34)/t25-/m0/s1
InChIKeyQYMXCLCKVBGSOD-VWLOTQADSA-N
MW545.62 g/mol
LogP3.17
Rot. Bonds10

About methyl N-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-N-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]carbamate

methyl N-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-N-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]carbamate (PubChem CID 146223995) has the molecular formula C30H32FN5O4 and a molecular weight of 545.62 g/mol. Its IUPAC name is methyl N-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-N-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-N-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]carbamate
PubChem CID146223995
Molecular FormulaC30H32FN5O4
Molecular Weight545.62 g/mol
Exact Mass545.24
IUPAC Namemethyl N-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-N-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]carbamate
SMILESCOC(=O)N(CCCCN1C(=O)C(c2ccccc2)(c2ccccc2)N=C1N)C(=O)[C@@H](N)Cc1ccc(F)cc1
InChIInChI=1S/C30H32FN5O4/c1-40-29(39)35(26(37)25(32)20-21-14-16-24(31)17-15-21)18-8-9-19-36-27(38)30(34-28(36)33,22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-7,10-17,25H,8-9,18-20,32H2,1H3,(H2,33,34)/t25-/m0/s1
InChIKeyQYMXCLCKVBGSOD-VWLOTQADSA-N
XLogP3.17
TPSA131.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.62
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-N-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]carbamate?
The IUPAC name of methyl N-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-N-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]carbamate (CID 146223995) is methyl N-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-N-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]carbamate.
What is the SMILES notation for methyl N-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-N-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]carbamate?
The canonical SMILES for methyl N-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-N-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]carbamate is COC(=O)N(CCCCN1C(=O)C(c2ccccc2)(c2ccccc2)N=C1N)C(=O)[C@@H](N)Cc1ccc(F)cc1.
What is the InChIKey of methyl N-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-N-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]carbamate?
The InChIKey is QYMXCLCKVBGSOD-VWLOTQADSA-N. The full InChI is InChI=1S/C30H32FN5O4/c1-40-29(39)35(26(37)25(32)20-21-14-16-24(31)17-15-21)18-8-9-19-36-27(38)30(34-28(36)33,22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-7,10-17,25H,8-9,18-20,32H2,1H3,(H2,33,34)/t25-/m0/s1.
What are the key properties of methyl N-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-N-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]carbamate?
methyl N-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-N-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]carbamate has a molecular weight of 545.62 g/mol, XLogP of 3.17, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-N-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]carbamate is sourced from PubChem (CID 146223995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).