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

C26H35N3O6 — CID 71183602

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

cis-(1S,2R)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid (PubChem CID 71183602) has the molecular formula C26H35N3O6 and a molecular weight of 485.58 g/mol. Its IUPAC name is cis-(1S,2R)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,2R)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid
• PubChem CID: 71183602
• Molecular Formula: C26H35N3O6
• Molecular Weight: 485.58 g/mol
• Exact Mass: 485.25
• IUPAC Name: cis-(1S,2R)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N(CCC[C@@H]1C[C@@]1(C(=O)O)c1cn(-c2ccccc2)cn1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H35N3O6/c1-24(2,3)34-22(32)29(23(33)35-25(4,5)6)14-10-11-18-15-26(18,21(30)31)20-16-28(17-27-20)19-12-8-7-9-13-19/h7-9,12-13,16-18H,10-11,14-15H2,1-6H3,(H,30,31)/t18-,26+/m1/s1
• InChIKey: ACKJDMDZWKZPJS-DWXRJYCRSA-N
• XLogP: 5.17
• TPSA: 110.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.58
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid?

The IUPAC name of cis-(1S,2R)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid (CID 71183602) is cis-(1S,2R)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid.

What is the SMILES notation for cis-(1S,2R)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid?

The canonical SMILES for cis-(1S,2R)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid is CC(C)(C)OC(=O)N(CCC[C@@H]1C[C@@]1(C(=O)O)c1cn(-c2ccccc2)cn1)C(=O)OC(C)(C)C.

What is the InChIKey of cis-(1S,2R)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid?

The InChIKey is ACKJDMDZWKZPJS-DWXRJYCRSA-N. The full InChI is InChI=1S/C26H35N3O6/c1-24(2,3)34-22(32)29(23(33)35-25(4,5)6)14-10-11-18-15-26(18,21(30)31)20-16-28(17-27-20)19-12-8-7-9-13-19/h7-9,12-13,16-18H,10-11,14-15H2,1-6H3,(H,30,31)/t18-,26+/m1/s1.

What are the key properties of cis-(1S,2R)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid?

cis-(1S,2R)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid has a molecular weight of 485.58 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2R)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71183602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).