cis-ethyl (1R,2R)-2-ethenyl-1-[[(2S,4R)-4-methoxy-1-[(2R)-2-(2-oxo-2-pent-4-enoxyethyl)non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate

C30H46N2O7 — CID 59571232

IUPACcis-ethyl (1R,2R)-2-ethenyl-1-[[(2S,4R)-4-methoxy-1-[(2R)-2-(2-oxo-2-pent-4-enoxyethyl)non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
SMILESC=CCCCCC[C@H](CC(=O)OCCCC=C)C(=O)N1C[C@H](OC)C[C@H]1C(=O)N[C@]1(C(=O)OCC)C[C@@H]1C=C
InChIInChI=1S/C30H46N2O7/c1-6-10-12-13-14-16-22(18-26(33)39-17-15-11-7-2)28(35)32-21-24(37-5)19-25(32)27(34)31-30(20-23(30)8-3)29(36)38-9-4/h6-8,22-25H,1-3,9-21H2,4-5H3,(H,31,34)/t22-,23+,24-,25+,30-/m1/s1
InChIKeyULZDHNWERRZAMH-HCOYWATKSA-N
MW546.71 g/mol
LogP3.88
Rot. Bonds19

About cis-ethyl (1R,2R)-2-ethenyl-1-[[(2S,4R)-4-methoxy-1-[(2R)-2-(2-oxo-2-pent-4-enoxyethyl)non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate

cis-ethyl (1R,2R)-2-ethenyl-1-[[(2S,4R)-4-methoxy-1-[(2R)-2-(2-oxo-2-pent-4-enoxyethyl)non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate (PubChem CID 59571232) has the molecular formula C30H46N2O7 and a molecular weight of 546.71 g/mol. Its IUPAC name is cis-ethyl (1R,2R)-2-ethenyl-1-[[(2S,4R)-4-methoxy-1-[(2R)-2-(2-oxo-2-pent-4-enoxyethyl)non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,2R)-2-ethenyl-1-[[(2S,4R)-4-methoxy-1-[(2R)-2-(2-oxo-2-pent-4-enoxyethyl)non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
PubChem CID59571232
Molecular FormulaC30H46N2O7
Molecular Weight546.71 g/mol
Exact Mass546.33
IUPAC Namecis-ethyl (1R,2R)-2-ethenyl-1-[[(2S,4R)-4-methoxy-1-[(2R)-2-(2-oxo-2-pent-4-enoxyethyl)non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
SMILESC=CCCCCC[C@H](CC(=O)OCCCC=C)C(=O)N1C[C@H](OC)C[C@H]1C(=O)N[C@]1(C(=O)OCC)C[C@@H]1C=C
InChIInChI=1S/C30H46N2O7/c1-6-10-12-13-14-16-22(18-26(33)39-17-15-11-7-2)28(35)32-21-24(37-5)19-25(32)27(34)31-30(20-23(30)8-3)29(36)38-9-4/h6-8,22-25H,1-3,9-21H2,4-5H3,(H,31,34)/t22-,23+,24-,25+,30-/m1/s1
InChIKeyULZDHNWERRZAMH-HCOYWATKSA-N
XLogP3.88
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.71
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 cis-ethyl (1R,2R)-2-ethenyl-1-[[(2S,4R)-4-methoxy-1-[(2R)-2-(2-oxo-2-pent-4-enoxyethyl)non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,2R)-2-ethenyl-1-[[(2S,4R)-4-methoxy-1-[(2R)-2-(2-oxo-2-pent-4-enoxyethyl)non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate (CID 59571232) is cis-ethyl (1R,2R)-2-ethenyl-1-[[(2S,4R)-4-methoxy-1-[(2R)-2-(2-oxo-2-pent-4-enoxyethyl)non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,2R)-2-ethenyl-1-[[(2S,4R)-4-methoxy-1-[(2R)-2-(2-oxo-2-pent-4-enoxyethyl)non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,2R)-2-ethenyl-1-[[(2S,4R)-4-methoxy-1-[(2R)-2-(2-oxo-2-pent-4-enoxyethyl)non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate is C=CCCCCC[C@H](CC(=O)OCCCC=C)C(=O)N1C[C@H](OC)C[C@H]1C(=O)N[C@]1(C(=O)OCC)C[C@@H]1C=C.
What is the InChIKey of cis-ethyl (1R,2R)-2-ethenyl-1-[[(2S,4R)-4-methoxy-1-[(2R)-2-(2-oxo-2-pent-4-enoxyethyl)non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?
The InChIKey is ULZDHNWERRZAMH-HCOYWATKSA-N. The full InChI is InChI=1S/C30H46N2O7/c1-6-10-12-13-14-16-22(18-26(33)39-17-15-11-7-2)28(35)32-21-24(37-5)19-25(32)27(34)31-30(20-23(30)8-3)29(36)38-9-4/h6-8,22-25H,1-3,9-21H2,4-5H3,(H,31,34)/t22-,23+,24-,25+,30-/m1/s1.
What are the key properties of cis-ethyl (1R,2R)-2-ethenyl-1-[[(2S,4R)-4-methoxy-1-[(2R)-2-(2-oxo-2-pent-4-enoxyethyl)non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?
cis-ethyl (1R,2R)-2-ethenyl-1-[[(2S,4R)-4-methoxy-1-[(2R)-2-(2-oxo-2-pent-4-enoxyethyl)non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate has a molecular weight of 546.71 g/mol, XLogP of 3.88, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,2R)-2-ethenyl-1-[[(2S,4R)-4-methoxy-1-[(2R)-2-(2-oxo-2-pent-4-enoxyethyl)non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 59571232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).