cis-(1R,2S)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(4-fluorophenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid

C26H34FN3O6 — CID 71183859

IUPACcis-(1R,2S)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(4-fluorophenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(CCC[C@H]1C[C@]1(C(=O)O)c1cn(-c2ccc(F)cc2)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H34FN3O6/c1-24(2,3)35-22(33)30(23(34)36-25(4,5)6)13-7-8-17-14-26(17,21(31)32)20-15-29(16-28-20)19-11-9-18(27)10-12-19/h9-12,15-17H,7-8,13-14H2,1-6H3,(H,31,32)/t17-,26+/m0/s1
InChIKeyYYFCOGPRMGBVTH-MRDQGFSESA-N
MW503.57 g/mol
LogP5.31
Rot. Bonds7

About cis-(1R,2S)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(4-fluorophenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid

cis-(1R,2S)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(4-fluorophenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid (PubChem CID 71183859) has the molecular formula C26H34FN3O6 and a molecular weight of 503.57 g/mol. Its IUPAC name is cis-(1R,2S)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(4-fluorophenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(4-fluorophenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid
PubChem CID71183859
Molecular FormulaC26H34FN3O6
Molecular Weight503.57 g/mol
Exact Mass503.24
IUPAC Namecis-(1R,2S)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(4-fluorophenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(CCC[C@H]1C[C@]1(C(=O)O)c1cn(-c2ccc(F)cc2)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H34FN3O6/c1-24(2,3)35-22(33)30(23(34)36-25(4,5)6)13-7-8-17-14-26(17,21(31)32)20-15-29(16-28-20)19-11-9-18(27)10-12-19/h9-12,15-17H,7-8,13-14H2,1-6H3,(H,31,32)/t17-,26+/m0/s1
InChIKeyYYFCOGPRMGBVTH-MRDQGFSESA-N
XLogP5.31
TPSA110.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.57
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(4-fluorophenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(4-fluorophenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid (CID 71183859) is cis-(1R,2S)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(4-fluorophenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(4-fluorophenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(4-fluorophenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid is CC(C)(C)OC(=O)N(CCC[C@H]1C[C@]1(C(=O)O)c1cn(-c2ccc(F)cc2)cn1)C(=O)OC(C)(C)C.
What is the InChIKey of cis-(1R,2S)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(4-fluorophenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid?
The InChIKey is YYFCOGPRMGBVTH-MRDQGFSESA-N. The full InChI is InChI=1S/C26H34FN3O6/c1-24(2,3)35-22(33)30(23(34)36-25(4,5)6)13-7-8-17-14-26(17,21(31)32)20-15-29(16-28-20)19-11-9-18(27)10-12-19/h9-12,15-17H,7-8,13-14H2,1-6H3,(H,31,32)/t17-,26+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(4-fluorophenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid?
cis-(1R,2S)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(4-fluorophenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid has a molecular weight of 503.57 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(4-fluorophenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71183859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).