cis-methyl (1S,2R)-2-[(2R)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropyl]-1-(1-pyridin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate;cis-methyl (1R,2S)-2-[(2R)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropyl]-1-(1-pyridin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate

C54H76N8O12 — CID 158210533

IUPACcis-methyl (1S,2R)-2-[(2R)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropyl]-1-(1-pyridin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate;cis-methyl (1R,2S)-2-[(2R)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropyl]-1-(1-pyridin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@]1(c2cn(-c3ccccn3)cn2)C[C@H]1C[C@@H](C)CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.COC(=O)[C@]1(c2cn(-c3ccccn3)cn2)C[C@@H]1C[C@@H](C)CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/2C27H38N4O6/c2*1-18(15-31(23(33)36-25(2,3)4)24(34)37-26(5,6)7)13-19-14-27(19,22(32)35-8)20-16-30(17-29-20)21-11-9-10-12-28-21/h2*9-12,16-19H,13-15H2,1-8H3/t18-,19+,27-;18-,19-,27+/m11/s1
InChIKeyGCAHKDDCPKKYTJ-XVYZSGBYSA-N
MW1029.25 g/mol
LogP9.79
Rot. Bonds14

About cis-methyl (1S,2R)-2-[(2R)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropyl]-1-(1-pyridin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate;cis-methyl (1R,2S)-2-[(2R)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropyl]-1-(1-pyridin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate

cis-methyl (1S,2R)-2-[(2R)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropyl]-1-(1-pyridin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate;cis-methyl (1R,2S)-2-[(2R)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropyl]-1-(1-pyridin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate (PubChem CID 158210533) has the molecular formula C54H76N8O12 and a molecular weight of 1029.25 g/mol. Its IUPAC name is cis-methyl (1S,2R)-2-[(2R)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropyl]-1-(1-pyridin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate;cis-methyl (1R,2S)-2-[(2R)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropyl]-1-(1-pyridin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,2R)-2-[(2R)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropyl]-1-(1-pyridin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate;cis-methyl (1R,2S)-2-[(2R)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropyl]-1-(1-pyridin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate
PubChem CID158210533
Molecular FormulaC54H76N8O12
Molecular Weight1029.25 g/mol
Exact Mass1028.56
IUPAC Namecis-methyl (1S,2R)-2-[(2R)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropyl]-1-(1-pyridin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate;cis-methyl (1R,2S)-2-[(2R)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropyl]-1-(1-pyridin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@]1(c2cn(-c3ccccn3)cn2)C[C@H]1C[C@@H](C)CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.COC(=O)[C@]1(c2cn(-c3ccccn3)cn2)C[C@@H]1C[C@@H](C)CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/2C27H38N4O6/c2*1-18(15-31(23(33)36-25(2,3)4)24(34)37-26(5,6)7)13-19-14-27(19,22(32)35-8)20-16-30(17-29-20)21-11-9-10-12-28-21/h2*9-12,16-19H,13-15H2,1-8H3/t18-,19+,27-;18-,19-,27+/m11/s1
InChIKeyGCAHKDDCPKKYTJ-XVYZSGBYSA-N
XLogP9.79
TPSA225.70 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001029.25
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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 cis-methyl (1S,2R)-2-[(2R)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropyl]-1-(1-pyridin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate;cis-methyl (1R,2S)-2-[(2R)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropyl]-1-(1-pyridin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1S,2R)-2-[(2R)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropyl]-1-(1-pyridin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate;cis-methyl (1R,2S)-2-[(2R)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropyl]-1-(1-pyridin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate (CID 158210533) is cis-methyl (1S,2R)-2-[(2R)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropyl]-1-(1-pyridin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate;cis-methyl (1R,2S)-2-[(2R)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropyl]-1-(1-pyridin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,2R)-2-[(2R)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropyl]-1-(1-pyridin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate;cis-methyl (1R,2S)-2-[(2R)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropyl]-1-(1-pyridin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,2R)-2-[(2R)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropyl]-1-(1-pyridin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate;cis-methyl (1R,2S)-2-[(2R)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropyl]-1-(1-pyridin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate is COC(=O)[C@@]1(c2cn(-c3ccccn3)cn2)C[C@H]1C[C@@H](C)CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.COC(=O)[C@]1(c2cn(-c3ccccn3)cn2)C[C@@H]1C[C@@H](C)CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of cis-methyl (1S,2R)-2-[(2R)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropyl]-1-(1-pyridin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate;cis-methyl (1R,2S)-2-[(2R)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropyl]-1-(1-pyridin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate?
The InChIKey is GCAHKDDCPKKYTJ-XVYZSGBYSA-N. The full InChI is InChI=1S/2C27H38N4O6/c2*1-18(15-31(23(33)36-25(2,3)4)24(34)37-26(5,6)7)13-19-14-27(19,22(32)35-8)20-16-30(17-29-20)21-11-9-10-12-28-21/h2*9-12,16-19H,13-15H2,1-8H3/t18-,19+,27-;18-,19-,27+/m11/s1.
What are the key properties of cis-methyl (1S,2R)-2-[(2R)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropyl]-1-(1-pyridin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate;cis-methyl (1R,2S)-2-[(2R)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropyl]-1-(1-pyridin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate?
cis-methyl (1S,2R)-2-[(2R)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropyl]-1-(1-pyridin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate;cis-methyl (1R,2S)-2-[(2R)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropyl]-1-(1-pyridin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate has a molecular weight of 1029.25 g/mol, XLogP of 9.79, 14 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,2R)-2-[(2R)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropyl]-1-(1-pyridin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate;cis-methyl (1R,2S)-2-[(2R)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropyl]-1-(1-pyridin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 158210533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).