trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

C27H41F2N3O7 — CID 59554110

IUPACtrans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
SMILESC=CCCC(F)(F)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@]1(C(=O)OCC)C[C@H]1C=C
InChIInChI=1S/C27H41F2N3O7/c1-7-10-12-26(28,29)13-11-19(30-24(37)39-25(4,5)6)22(35)32-16-18(33)14-20(32)21(34)31-27(15-17(27)8-2)23(36)38-9-3/h7-8,17-20,33H,1-2,9-16H2,3-6H3,(H,30,37)(H,31,34)/t17-,18-,19+,20+,27-/m1/s1
InChIKeySLAYHNHEUHTZDR-HBBHLGOCSA-N
MW557.64 g/mol
LogP2.85
Rot. Bonds13

About trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (PubChem CID 59554110) has the molecular formula C27H41F2N3O7 and a molecular weight of 557.64 g/mol. Its IUPAC name is trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
PubChem CID59554110
Molecular FormulaC27H41F2N3O7
Molecular Weight557.64 g/mol
Exact Mass557.29
IUPAC Nametrans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
SMILESC=CCCC(F)(F)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@]1(C(=O)OCC)C[C@H]1C=C
InChIInChI=1S/C27H41F2N3O7/c1-7-10-12-26(28,29)13-11-19(30-24(37)39-25(4,5)6)22(35)32-16-18(33)14-20(32)21(34)31-27(15-17(27)8-2)23(36)38-9-3/h7-8,17-20,33H,1-2,9-16H2,3-6H3,(H,30,37)(H,31,34)/t17-,18-,19+,20+,27-/m1/s1
InChIKeySLAYHNHEUHTZDR-HBBHLGOCSA-N
XLogP2.85
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.64
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-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)-1-[[(2S,4R)-1-[(2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (CID 59554110) is trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is C=CCCC(F)(F)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)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)-1-[[(2S,4R)-1-[(2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?
The InChIKey is SLAYHNHEUHTZDR-HBBHLGOCSA-N. The full InChI is InChI=1S/C27H41F2N3O7/c1-7-10-12-26(28,29)13-11-19(30-24(37)39-25(4,5)6)22(35)32-16-18(33)14-20(32)21(34)31-27(15-17(27)8-2)23(36)38-9-3/h7-8,17-20,33H,1-2,9-16H2,3-6H3,(H,30,37)(H,31,34)/t17-,18-,19+,20+,27-/m1/s1.
What are the key properties of trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?
trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate has a molecular weight of 557.64 g/mol, XLogP of 2.85, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is sourced from PubChem (CID 59554110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).