4-[(2S)-1-[[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

C30H31FN6O4 — CID 155622348

IUPAC4-[(2S)-1-[[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1onc(C(N)=O)c1[C@H](CC(=O)N1CCC[C@@H]1c1ccccc1)C(=O)N[C@@H](C)c1ncc(-c2ccccc2F)[nH]1
InChIInChI=1S/C30H31FN6O4/c1-17(29-33-16-23(35-29)20-11-6-7-12-22(20)31)34-30(40)21(26-18(2)41-36-27(26)28(32)39)15-25(38)37-14-8-13-24(37)19-9-4-3-5-10-19/h3-7,9-12,16-17,21,24H,8,13-15H2,1-2H3,(H2,32,39)(H,33,35)(H,34,40)/t17-,21-,24+/m0/s1
InChIKeyUDXAQTHQGAUUMV-CODAWKSHSA-N
MW558.61 g/mol
LogP4.33
Rot. Bonds9

About 4-[(2S)-1-[[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

4-[(2S)-1-[[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 155622348) has the molecular formula C30H31FN6O4 and a molecular weight of 558.61 g/mol. Its IUPAC name is 4-[(2S)-1-[[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name4-[(2S)-1-[[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID155622348
Molecular FormulaC30H31FN6O4
Molecular Weight558.61 g/mol
Exact Mass558.24
IUPAC Name4-[(2S)-1-[[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1onc(C(N)=O)c1[C@H](CC(=O)N1CCC[C@@H]1c1ccccc1)C(=O)N[C@@H](C)c1ncc(-c2ccccc2F)[nH]1
InChIInChI=1S/C30H31FN6O4/c1-17(29-33-16-23(35-29)20-11-6-7-12-22(20)31)34-30(40)21(26-18(2)41-36-27(26)28(32)39)15-25(38)37-14-8-13-24(37)19-9-4-3-5-10-19/h3-7,9-12,16-17,21,24H,8,13-15H2,1-2H3,(H2,32,39)(H,33,35)(H,34,40)/t17-,21-,24+/m0/s1
InChIKeyUDXAQTHQGAUUMV-CODAWKSHSA-N
XLogP4.33
TPSA147.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.61
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[(2S)-1-[[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-[[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of 4-[(2S)-1-[[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 155622348) is 4-[(2S)-1-[[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 4-[(2S)-1-[[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for 4-[(2S)-1-[[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1onc(C(N)=O)c1[C@H](CC(=O)N1CCC[C@@H]1c1ccccc1)C(=O)N[C@@H](C)c1ncc(-c2ccccc2F)[nH]1.
What is the InChIKey of 4-[(2S)-1-[[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is UDXAQTHQGAUUMV-CODAWKSHSA-N. The full InChI is InChI=1S/C30H31FN6O4/c1-17(29-33-16-23(35-29)20-11-6-7-12-22(20)31)34-30(40)21(26-18(2)41-36-27(26)28(32)39)15-25(38)37-14-8-13-24(37)19-9-4-3-5-10-19/h3-7,9-12,16-17,21,24H,8,13-15H2,1-2H3,(H2,32,39)(H,33,35)(H,34,40)/t17-,21-,24+/m0/s1.
What are the key properties of 4-[(2S)-1-[[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
4-[(2S)-1-[[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 558.61 g/mol, XLogP of 4.33, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-[[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 155622348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).