methyl (3S)-3-(4-bromophenyl)-3-[[(2S,4R)-1-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate

C25H33BrFN3O6 — CID 156837058

IUPACmethyl (3S)-3-(4-bromophenyl)-3-[[(2S,4R)-1-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate
SMILESCOC(=O)C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](NC(=O)C1(F)CC1)C(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C25H33BrFN3O6/c1-24(2,3)20(29-23(35)25(27)9-10-25)22(34)30-13-16(31)11-18(30)21(33)28-17(12-19(32)36-4)14-5-7-15(26)8-6-14/h5-8,16-18,20,31H,9-13H2,1-4H3,(H,28,33)(H,29,35)/t16-,17+,18+,20+/m1/s1
InChIKeyRZAKHLLLALRVQP-LXZJYRNTSA-N
MW570.46 g/mol
LogP2.16
Rot. Bonds8

About methyl (3S)-3-(4-bromophenyl)-3-[[(2S,4R)-1-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate

methyl (3S)-3-(4-bromophenyl)-3-[[(2S,4R)-1-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate (PubChem CID 156837058) has the molecular formula C25H33BrFN3O6 and a molecular weight of 570.46 g/mol. Its IUPAC name is methyl (3S)-3-(4-bromophenyl)-3-[[(2S,4R)-1-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(4-bromophenyl)-3-[[(2S,4R)-1-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate
PubChem CID156837058
Molecular FormulaC25H33BrFN3O6
Molecular Weight570.46 g/mol
Exact Mass569.15
IUPAC Namemethyl (3S)-3-(4-bromophenyl)-3-[[(2S,4R)-1-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate
SMILESCOC(=O)C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](NC(=O)C1(F)CC1)C(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C25H33BrFN3O6/c1-24(2,3)20(29-23(35)25(27)9-10-25)22(34)30-13-16(31)11-18(30)21(33)28-17(12-19(32)36-4)14-5-7-15(26)8-6-14/h5-8,16-18,20,31H,9-13H2,1-4H3,(H,28,33)(H,29,35)/t16-,17+,18+,20+/m1/s1
InChIKeyRZAKHLLLALRVQP-LXZJYRNTSA-N
XLogP2.16
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.46
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (3S)-3-(4-bromophenyl)-3-[[(2S,4R)-1-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(4-bromophenyl)-3-[[(2S,4R)-1-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate?
The IUPAC name of methyl (3S)-3-(4-bromophenyl)-3-[[(2S,4R)-1-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate (CID 156837058) is methyl (3S)-3-(4-bromophenyl)-3-[[(2S,4R)-1-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (3S)-3-(4-bromophenyl)-3-[[(2S,4R)-1-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl (3S)-3-(4-bromophenyl)-3-[[(2S,4R)-1-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate is COC(=O)C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](NC(=O)C1(F)CC1)C(C)(C)C)c1ccc(Br)cc1.
What is the InChIKey of methyl (3S)-3-(4-bromophenyl)-3-[[(2S,4R)-1-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate?
The InChIKey is RZAKHLLLALRVQP-LXZJYRNTSA-N. The full InChI is InChI=1S/C25H33BrFN3O6/c1-24(2,3)20(29-23(35)25(27)9-10-25)22(34)30-13-16(31)11-18(30)21(33)28-17(12-19(32)36-4)14-5-7-15(26)8-6-14/h5-8,16-18,20,31H,9-13H2,1-4H3,(H,28,33)(H,29,35)/t16-,17+,18+,20+/m1/s1.
What are the key properties of methyl (3S)-3-(4-bromophenyl)-3-[[(2S,4R)-1-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate?
methyl (3S)-3-(4-bromophenyl)-3-[[(2S,4R)-1-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate has a molecular weight of 570.46 g/mol, XLogP of 2.16, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(4-bromophenyl)-3-[[(2S,4R)-1-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 156837058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).