(2S)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(5-fluoro-2-pyridinyl)imidazol-4-yl]cyclopropane-1-carboxylic acid

C25H33FN4O6 — CID 118275278

IUPAC(2S)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(5-fluoro-2-pyridinyl)imidazol-4-yl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(CCC[C@H]1CC1(C(=O)O)c1cn(-c2ccc(F)cn2)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H33FN4O6/c1-23(2,3)35-21(33)30(22(34)36-24(4,5)6)11-7-8-16-12-25(16,20(31)32)18-14-29(15-28-18)19-10-9-17(26)13-27-19/h9-10,13-16H,7-8,11-12H2,1-6H3,(H,31,32)/t16-,25?/m0/s1
InChIKeyRLEWYPRIBSRLLB-YPHZTSLFSA-N
MW504.56 g/mol
LogP4.70
Rot. Bonds7

About (2S)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(5-fluoro-2-pyridinyl)imidazol-4-yl]cyclopropane-1-carboxylic acid

(2S)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(5-fluoro-2-pyridinyl)imidazol-4-yl]cyclopropane-1-carboxylic acid (PubChem CID 118275278) has the molecular formula C25H33FN4O6 and a molecular weight of 504.56 g/mol. Its IUPAC name is (2S)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(5-fluoro-2-pyridinyl)imidazol-4-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(5-fluoro-2-pyridinyl)imidazol-4-yl]cyclopropane-1-carboxylic acid
PubChem CID118275278
Molecular FormulaC25H33FN4O6
Molecular Weight504.56 g/mol
Exact Mass504.24
IUPAC Name(2S)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(5-fluoro-2-pyridinyl)imidazol-4-yl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(CCC[C@H]1CC1(C(=O)O)c1cn(-c2ccc(F)cn2)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H33FN4O6/c1-23(2,3)35-21(33)30(22(34)36-24(4,5)6)11-7-8-16-12-25(16,20(31)32)18-14-29(15-28-18)19-10-9-17(26)13-27-19/h9-10,13-16H,7-8,11-12H2,1-6H3,(H,31,32)/t16-,25?/m0/s1
InChIKeyRLEWYPRIBSRLLB-YPHZTSLFSA-N
XLogP4.70
TPSA123.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(5-fluoro-2-pyridinyl)imidazol-4-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of (2S)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(5-fluoro-2-pyridinyl)imidazol-4-yl]cyclopropane-1-carboxylic acid (CID 118275278) is (2S)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(5-fluoro-2-pyridinyl)imidazol-4-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(5-fluoro-2-pyridinyl)imidazol-4-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for (2S)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(5-fluoro-2-pyridinyl)imidazol-4-yl]cyclopropane-1-carboxylic acid is CC(C)(C)OC(=O)N(CCC[C@H]1CC1(C(=O)O)c1cn(-c2ccc(F)cn2)cn1)C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(5-fluoro-2-pyridinyl)imidazol-4-yl]cyclopropane-1-carboxylic acid?
The InChIKey is RLEWYPRIBSRLLB-YPHZTSLFSA-N. The full InChI is InChI=1S/C25H33FN4O6/c1-23(2,3)35-21(33)30(22(34)36-24(4,5)6)11-7-8-16-12-25(16,20(31)32)18-14-29(15-28-18)19-10-9-17(26)13-27-19/h9-10,13-16H,7-8,11-12H2,1-6H3,(H,31,32)/t16-,25?/m0/s1.
What are the key properties of (2S)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(5-fluoro-2-pyridinyl)imidazol-4-yl]cyclopropane-1-carboxylic acid?
(2S)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(5-fluoro-2-pyridinyl)imidazol-4-yl]cyclopropane-1-carboxylic acid has a molecular weight of 504.56 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(5-fluoro-2-pyridinyl)imidazol-4-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 118275278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).