methyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropyl]-1-[1-(4-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylate

C29H41N3O6 — CID 71202600

IUPACmethyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropyl]-1-[1-(4-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2cn(-c3ccc(C)cc3)cn2)CC1CC(C)CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C29H41N3O6/c1-19-10-12-22(13-11-19)31-17-23(30-18-31)29(24(33)36-9)15-21(29)14-20(2)16-32(25(34)37-27(3,4)5)26(35)38-28(6,7)8/h10-13,17-18,20-21H,14-16H2,1-9H3
InChIKeyWUABPXZRIPMTOY-UHFFFAOYSA-N
MW527.66 g/mol
LogP5.81
Rot. Bonds7

About methyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropyl]-1-[1-(4-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylate

methyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropyl]-1-[1-(4-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylate (PubChem CID 71202600) has the molecular formula C29H41N3O6 and a molecular weight of 527.66 g/mol. Its IUPAC name is methyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropyl]-1-[1-(4-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropyl]-1-[1-(4-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylate
PubChem CID71202600
Molecular FormulaC29H41N3O6
Molecular Weight527.66 g/mol
Exact Mass527.30
IUPAC Namemethyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropyl]-1-[1-(4-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2cn(-c3ccc(C)cc3)cn2)CC1CC(C)CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C29H41N3O6/c1-19-10-12-22(13-11-19)31-17-23(30-18-31)29(24(33)36-9)15-21(29)14-20(2)16-32(25(34)37-27(3,4)5)26(35)38-28(6,7)8/h10-13,17-18,20-21H,14-16H2,1-9H3
InChIKeyWUABPXZRIPMTOY-UHFFFAOYSA-N
XLogP5.81
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.66
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropyl]-1-[1-(4-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropyl]-1-[1-(4-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylate (CID 71202600) is methyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropyl]-1-[1-(4-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropyl]-1-[1-(4-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropyl]-1-[1-(4-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylate is COC(=O)C1(c2cn(-c3ccc(C)cc3)cn2)CC1CC(C)CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropyl]-1-[1-(4-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylate?
The InChIKey is WUABPXZRIPMTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O6/c1-19-10-12-22(13-11-19)31-17-23(30-18-31)29(24(33)36-9)15-21(29)14-20(2)16-32(25(34)37-27(3,4)5)26(35)38-28(6,7)8/h10-13,17-18,20-21H,14-16H2,1-9H3.
What are the key properties of methyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropyl]-1-[1-(4-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylate?
methyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropyl]-1-[1-(4-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylate has a molecular weight of 527.66 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropyl]-1-[1-(4-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 71202600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).