trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S)-4-methoxy-1-[(2S)-2-(methylamino)non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate

C25H40N2O5 — CID 58275625

IUPACtrans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S)-4-methoxy-1-[(2S)-2-(methylamino)non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate
SMILESC=CCCCCC[C@H](NC)C(=O)N1CC(OC)C[C@H]1C(=O)C[C@]1(C(=O)OCC)C[C@H]1C=C
InChIInChI=1S/C25H40N2O5/c1-6-9-10-11-12-13-20(26-4)23(29)27-17-19(31-5)14-21(27)22(28)16-25(15-18(25)7-2)24(30)32-8-3/h6-7,18-21,26H,1-2,8-17H2,3-5H3/t18-,19?,20+,21+,25-/m1/s1
InChIKeyDPDNDCUHVRMBIG-UEPUFYCISA-N
MW448.60 g/mol
LogP3.04
Rot. Bonds15

About trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S)-4-methoxy-1-[(2S)-2-(methylamino)non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate

trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S)-4-methoxy-1-[(2S)-2-(methylamino)non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate (PubChem CID 58275625) has the molecular formula C25H40N2O5 and a molecular weight of 448.60 g/mol. Its IUPAC name is trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S)-4-methoxy-1-[(2S)-2-(methylamino)non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S)-4-methoxy-1-[(2S)-2-(methylamino)non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate
PubChem CID58275625
Molecular FormulaC25H40N2O5
Molecular Weight448.60 g/mol
Exact Mass448.29
IUPAC Nametrans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S)-4-methoxy-1-[(2S)-2-(methylamino)non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate
SMILESC=CCCCCC[C@H](NC)C(=O)N1CC(OC)C[C@H]1C(=O)C[C@]1(C(=O)OCC)C[C@H]1C=C
InChIInChI=1S/C25H40N2O5/c1-6-9-10-11-12-13-20(26-4)23(29)27-17-19(31-5)14-21(27)22(28)16-25(15-18(25)7-2)24(30)32-8-3/h6-7,18-21,26H,1-2,8-17H2,3-5H3/t18-,19?,20+,21+,25-/m1/s1
InChIKeyDPDNDCUHVRMBIG-UEPUFYCISA-N
XLogP3.04
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S)-4-methoxy-1-[(2S)-2-(methylamino)non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S)-4-methoxy-1-[(2S)-2-(methylamino)non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate (CID 58275625) is trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S)-4-methoxy-1-[(2S)-2-(methylamino)non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S)-4-methoxy-1-[(2S)-2-(methylamino)non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S)-4-methoxy-1-[(2S)-2-(methylamino)non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate is C=CCCCCC[C@H](NC)C(=O)N1CC(OC)C[C@H]1C(=O)C[C@]1(C(=O)OCC)C[C@H]1C=C.
What is the InChIKey of trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S)-4-methoxy-1-[(2S)-2-(methylamino)non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate?
The InChIKey is DPDNDCUHVRMBIG-UEPUFYCISA-N. The full InChI is InChI=1S/C25H40N2O5/c1-6-9-10-11-12-13-20(26-4)23(29)27-17-19(31-5)14-21(27)22(28)16-25(15-18(25)7-2)24(30)32-8-3/h6-7,18-21,26H,1-2,8-17H2,3-5H3/t18-,19?,20+,21+,25-/m1/s1.
What are the key properties of trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S)-4-methoxy-1-[(2S)-2-(methylamino)non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate?
trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S)-4-methoxy-1-[(2S)-2-(methylamino)non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate has a molecular weight of 448.60 g/mol, XLogP of 3.04, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S)-4-methoxy-1-[(2S)-2-(methylamino)non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 58275625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).