cis-methyl (1R,2S)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-[(E)-2-phenylethenyl]imidazol-4-yl]cyclopropane-1-carboxylate

C29H39N3O6 — CID 141310828

IUPACcis-methyl (1R,2S)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-[(E)-2-phenylethenyl]imidazol-4-yl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(c2cn(/C=C/c3ccccc3)cn2)C[C@@H]1CCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C29H39N3O6/c1-27(2,3)37-25(34)32(26(35)38-28(4,5)6)16-11-14-22-18-29(22,24(33)36-7)23-19-31(20-30-23)17-15-21-12-9-8-10-13-21/h8-10,12-13,15,17,19-20,22H,11,14,16,18H2,1-7H3/b17-15+/t22-,29+/m0/s1
InChIKeyRFSLRCSKCVQREA-BVFGELIFSA-N
MW525.65 g/mol
LogP5.89
Rot. Bonds8

About cis-methyl (1R,2S)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-[(E)-2-phenylethenyl]imidazol-4-yl]cyclopropane-1-carboxylate

cis-methyl (1R,2S)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-[(E)-2-phenylethenyl]imidazol-4-yl]cyclopropane-1-carboxylate (PubChem CID 141310828) has the molecular formula C29H39N3O6 and a molecular weight of 525.65 g/mol. Its IUPAC name is cis-methyl (1R,2S)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-[(E)-2-phenylethenyl]imidazol-4-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2S)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-[(E)-2-phenylethenyl]imidazol-4-yl]cyclopropane-1-carboxylate
PubChem CID141310828
Molecular FormulaC29H39N3O6
Molecular Weight525.65 g/mol
Exact Mass525.28
IUPAC Namecis-methyl (1R,2S)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-[(E)-2-phenylethenyl]imidazol-4-yl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(c2cn(/C=C/c3ccccc3)cn2)C[C@@H]1CCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C29H39N3O6/c1-27(2,3)37-25(34)32(26(35)38-28(4,5)6)16-11-14-22-18-29(22,24(33)36-7)23-19-31(20-30-23)17-15-21-12-9-8-10-13-21/h8-10,12-13,15,17,19-20,22H,11,14,16,18H2,1-7H3/b17-15+/t22-,29+/m0/s1
InChIKeyRFSLRCSKCVQREA-BVFGELIFSA-N
XLogP5.89
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 55.89
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 cis-methyl (1R,2S)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-[(E)-2-phenylethenyl]imidazol-4-yl]cyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2S)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-[(E)-2-phenylethenyl]imidazol-4-yl]cyclopropane-1-carboxylate (CID 141310828) is cis-methyl (1R,2S)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-[(E)-2-phenylethenyl]imidazol-4-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2S)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-[(E)-2-phenylethenyl]imidazol-4-yl]cyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2S)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-[(E)-2-phenylethenyl]imidazol-4-yl]cyclopropane-1-carboxylate is COC(=O)[C@]1(c2cn(/C=C/c3ccccc3)cn2)C[C@@H]1CCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of cis-methyl (1R,2S)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-[(E)-2-phenylethenyl]imidazol-4-yl]cyclopropane-1-carboxylate?
The InChIKey is RFSLRCSKCVQREA-BVFGELIFSA-N. The full InChI is InChI=1S/C29H39N3O6/c1-27(2,3)37-25(34)32(26(35)38-28(4,5)6)16-11-14-22-18-29(22,24(33)36-7)23-19-31(20-30-23)17-15-21-12-9-8-10-13-21/h8-10,12-13,15,17,19-20,22H,11,14,16,18H2,1-7H3/b17-15+/t22-,29+/m0/s1.
What are the key properties of cis-methyl (1R,2S)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-[(E)-2-phenylethenyl]imidazol-4-yl]cyclopropane-1-carboxylate?
cis-methyl (1R,2S)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-[(E)-2-phenylethenyl]imidazol-4-yl]cyclopropane-1-carboxylate has a molecular weight of 525.65 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2S)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-[(E)-2-phenylethenyl]imidazol-4-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 141310828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).