trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-ethyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate

C26H41N3O6 — CID 58868635

IUPACtrans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-ethyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
SMILESC=CCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](CC)C[C@H]1C(=O)N[C@]1(C(=O)OCC)C[C@H]1C=C
InChIInChI=1S/C26H41N3O6/c1-8-12-13-19(27-24(33)35-25(5,6)7)22(31)29-16-17(9-2)14-20(29)21(30)28-26(15-18(26)10-3)23(32)34-11-4/h8,10,17-20H,1,3,9,11-16H2,2,4-7H3,(H,27,33)(H,28,30)/t17-,18-,19+,20+,26-/m1/s1
InChIKeyXCQVSBHHFCRIMT-DOTCQKFPSA-N
MW491.63 g/mol
LogP3.10
Rot. Bonds11

About trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-ethyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate

trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-ethyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate (PubChem CID 58868635) has the molecular formula C26H41N3O6 and a molecular weight of 491.63 g/mol. Its IUPAC name is trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-ethyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-ethyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
PubChem CID58868635
Molecular FormulaC26H41N3O6
Molecular Weight491.63 g/mol
Exact Mass491.30
IUPAC Nametrans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-ethyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
SMILESC=CCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](CC)C[C@H]1C(=O)N[C@]1(C(=O)OCC)C[C@H]1C=C
InChIInChI=1S/C26H41N3O6/c1-8-12-13-19(27-24(33)35-25(5,6)7)22(31)29-16-17(9-2)14-20(29)21(30)28-26(15-18(26)10-3)23(32)34-11-4/h8,10,17-20H,1,3,9,11-16H2,2,4-7H3,(H,27,33)(H,28,30)/t17-,18-,19+,20+,26-/m1/s1
InChIKeyXCQVSBHHFCRIMT-DOTCQKFPSA-N
XLogP3.10
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-ethyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-ethyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-ethyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate (CID 58868635) is trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-ethyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-ethyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-ethyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate is C=CCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](CC)C[C@H]1C(=O)N[C@]1(C(=O)OCC)C[C@H]1C=C.
What is the InChIKey of trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-ethyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?
The InChIKey is XCQVSBHHFCRIMT-DOTCQKFPSA-N. The full InChI is InChI=1S/C26H41N3O6/c1-8-12-13-19(27-24(33)35-25(5,6)7)22(31)29-16-17(9-2)14-20(29)21(30)28-26(15-18(26)10-3)23(32)34-11-4/h8,10,17-20H,1,3,9,11-16H2,2,4-7H3,(H,27,33)(H,28,30)/t17-,18-,19+,20+,26-/m1/s1.
What are the key properties of trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-ethyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?
trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-ethyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate has a molecular weight of 491.63 g/mol, XLogP of 3.10, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-ethyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 58868635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).