3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[[(2S)-3-cyclopropyl-3-cyclopropylidene-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoic acid

C31H43FN4O5Si — CID 174033661

IUPAC3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[[(2S)-3-cyclopropyl-3-cyclopropylidene-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoic acid
SMILESCC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc(C(CO[Si](C)(C)C(C)(C)C)C(=O)O)cc1F)C(=C1CC1)C1CC1
InChIInChI=1S/C31H43FN4O5Si/c1-18(2)36-25(14-15-33-36)28(37)35-27(26(19-8-9-19)20-10-11-20)29(38)34-24-13-12-21(16-23(24)32)22(30(39)40)17-41-42(6,7)31(3,4)5/h12-16,18-19,22,27H,8-11,17H2,1-7H3,(H,34,38)(H,35,37)(H,39,40)/t22?,27-/m0/s1
InChIKeyLJDGSMNUAXOISO-ZUILJJEPSA-N
MW598.79 g/mol
LogP6.03
Rot. Bonds12

About 3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[[(2S)-3-cyclopropyl-3-cyclopropylidene-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoic acid

3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[[(2S)-3-cyclopropyl-3-cyclopropylidene-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoic acid (PubChem CID 174033661) has the molecular formula C31H43FN4O5Si and a molecular weight of 598.79 g/mol. Its IUPAC name is 3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[[(2S)-3-cyclopropyl-3-cyclopropylidene-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[[(2S)-3-cyclopropyl-3-cyclopropylidene-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoic acid
PubChem CID174033661
Molecular FormulaC31H43FN4O5Si
Molecular Weight598.79 g/mol
Exact Mass598.30
IUPAC Name3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[[(2S)-3-cyclopropyl-3-cyclopropylidene-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoic acid
SMILESCC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc(C(CO[Si](C)(C)C(C)(C)C)C(=O)O)cc1F)C(=C1CC1)C1CC1
InChIInChI=1S/C31H43FN4O5Si/c1-18(2)36-25(14-15-33-36)28(37)35-27(26(19-8-9-19)20-10-11-20)29(38)34-24-13-12-21(16-23(24)32)22(30(39)40)17-41-42(6,7)31(3,4)5/h12-16,18-19,22,27H,8-11,17H2,1-7H3,(H,34,38)(H,35,37)(H,39,40)/t22?,27-/m0/s1
InChIKeyLJDGSMNUAXOISO-ZUILJJEPSA-N
XLogP6.03
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.79
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[[(2S)-3-cyclopropyl-3-cyclopropylidene-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoic acid?
The IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[[(2S)-3-cyclopropyl-3-cyclopropylidene-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoic acid (CID 174033661) is 3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[[(2S)-3-cyclopropyl-3-cyclopropylidene-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[[(2S)-3-cyclopropyl-3-cyclopropylidene-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[[(2S)-3-cyclopropyl-3-cyclopropylidene-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoic acid is CC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc(C(CO[Si](C)(C)C(C)(C)C)C(=O)O)cc1F)C(=C1CC1)C1CC1.
What is the InChIKey of 3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[[(2S)-3-cyclopropyl-3-cyclopropylidene-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoic acid?
The InChIKey is LJDGSMNUAXOISO-ZUILJJEPSA-N. The full InChI is InChI=1S/C31H43FN4O5Si/c1-18(2)36-25(14-15-33-36)28(37)35-27(26(19-8-9-19)20-10-11-20)29(38)34-24-13-12-21(16-23(24)32)22(30(39)40)17-41-42(6,7)31(3,4)5/h12-16,18-19,22,27H,8-11,17H2,1-7H3,(H,34,38)(H,35,37)(H,39,40)/t22?,27-/m0/s1.
What are the key properties of 3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[[(2S)-3-cyclopropyl-3-cyclopropylidene-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoic acid?
3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[[(2S)-3-cyclopropyl-3-cyclopropylidene-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoic acid has a molecular weight of 598.79 g/mol, XLogP of 6.03, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[[(2S)-3-cyclopropyl-3-cyclopropylidene-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoic acid is sourced from PubChem (CID 174033661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).