methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpent-4-enoxycarbonylamino)acetyl]-4-[(6-ethenyl-7-methoxy-2-oxo-1H-quinolin-4-yl)oxy]pyrrolidine-2-carboxylate

C34H45N3O8 — CID 59279821

IUPACmethyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpent-4-enoxycarbonylamino)acetyl]-4-[(6-ethenyl-7-methoxy-2-oxo-1H-quinolin-4-yl)oxy]pyrrolidine-2-carboxylate
SMILESC=CCC(C)(C)COC(=O)N[C@H](C(=O)N1C[C@H](Oc2cc(=O)[nH]c3cc(OC)c(C=C)cc23)C[C@H]1C(=O)OC)C1CCCCC1
InChIInChI=1S/C34H45N3O8/c1-7-14-34(3,4)20-44-33(41)36-30(22-12-10-9-11-13-22)31(39)37-19-23(16-26(37)32(40)43-6)45-28-18-29(38)35-25-17-27(42-5)21(8-2)15-24(25)28/h7-8,15,17-18,22-23,26,30H,1-2,9-14,16,19-20H2,3-6H3,(H,35,38)(H,36,41)/t23-,26+,30+/m1/s1
InChIKeyKGZWGDLNZWUFER-ORZRXYGASA-N
MW623.75 g/mol
LogP4.98
Rot. Bonds12

About methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpent-4-enoxycarbonylamino)acetyl]-4-[(6-ethenyl-7-methoxy-2-oxo-1H-quinolin-4-yl)oxy]pyrrolidine-2-carboxylate

methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpent-4-enoxycarbonylamino)acetyl]-4-[(6-ethenyl-7-methoxy-2-oxo-1H-quinolin-4-yl)oxy]pyrrolidine-2-carboxylate (PubChem CID 59279821) has the molecular formula C34H45N3O8 and a molecular weight of 623.75 g/mol. Its IUPAC name is methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpent-4-enoxycarbonylamino)acetyl]-4-[(6-ethenyl-7-methoxy-2-oxo-1H-quinolin-4-yl)oxy]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpent-4-enoxycarbonylamino)acetyl]-4-[(6-ethenyl-7-methoxy-2-oxo-1H-quinolin-4-yl)oxy]pyrrolidine-2-carboxylate
PubChem CID59279821
Molecular FormulaC34H45N3O8
Molecular Weight623.75 g/mol
Exact Mass623.32
IUPAC Namemethyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpent-4-enoxycarbonylamino)acetyl]-4-[(6-ethenyl-7-methoxy-2-oxo-1H-quinolin-4-yl)oxy]pyrrolidine-2-carboxylate
SMILESC=CCC(C)(C)COC(=O)N[C@H](C(=O)N1C[C@H](Oc2cc(=O)[nH]c3cc(OC)c(C=C)cc23)C[C@H]1C(=O)OC)C1CCCCC1
InChIInChI=1S/C34H45N3O8/c1-7-14-34(3,4)20-44-33(41)36-30(22-12-10-9-11-13-22)31(39)37-19-23(16-26(37)32(40)43-6)45-28-18-29(38)35-25-17-27(42-5)21(8-2)15-24(25)28/h7-8,15,17-18,22-23,26,30H,1-2,9-14,16,19-20H2,3-6H3,(H,35,38)(H,36,41)/t23-,26+,30+/m1/s1
InChIKeyKGZWGDLNZWUFER-ORZRXYGASA-N
XLogP4.98
TPSA136.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.75
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpent-4-enoxycarbonylamino)acetyl]-4-[(6-ethenyl-7-methoxy-2-oxo-1H-quinolin-4-yl)oxy]pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpent-4-enoxycarbonylamino)acetyl]-4-[(6-ethenyl-7-methoxy-2-oxo-1H-quinolin-4-yl)oxy]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpent-4-enoxycarbonylamino)acetyl]-4-[(6-ethenyl-7-methoxy-2-oxo-1H-quinolin-4-yl)oxy]pyrrolidine-2-carboxylate (CID 59279821) is methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpent-4-enoxycarbonylamino)acetyl]-4-[(6-ethenyl-7-methoxy-2-oxo-1H-quinolin-4-yl)oxy]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpent-4-enoxycarbonylamino)acetyl]-4-[(6-ethenyl-7-methoxy-2-oxo-1H-quinolin-4-yl)oxy]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpent-4-enoxycarbonylamino)acetyl]-4-[(6-ethenyl-7-methoxy-2-oxo-1H-quinolin-4-yl)oxy]pyrrolidine-2-carboxylate is C=CCC(C)(C)COC(=O)N[C@H](C(=O)N1C[C@H](Oc2cc(=O)[nH]c3cc(OC)c(C=C)cc23)C[C@H]1C(=O)OC)C1CCCCC1.
What is the InChIKey of methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpent-4-enoxycarbonylamino)acetyl]-4-[(6-ethenyl-7-methoxy-2-oxo-1H-quinolin-4-yl)oxy]pyrrolidine-2-carboxylate?
The InChIKey is KGZWGDLNZWUFER-ORZRXYGASA-N. The full InChI is InChI=1S/C34H45N3O8/c1-7-14-34(3,4)20-44-33(41)36-30(22-12-10-9-11-13-22)31(39)37-19-23(16-26(37)32(40)43-6)45-28-18-29(38)35-25-17-27(42-5)21(8-2)15-24(25)28/h7-8,15,17-18,22-23,26,30H,1-2,9-14,16,19-20H2,3-6H3,(H,35,38)(H,36,41)/t23-,26+,30+/m1/s1.
What are the key properties of methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpent-4-enoxycarbonylamino)acetyl]-4-[(6-ethenyl-7-methoxy-2-oxo-1H-quinolin-4-yl)oxy]pyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpent-4-enoxycarbonylamino)acetyl]-4-[(6-ethenyl-7-methoxy-2-oxo-1H-quinolin-4-yl)oxy]pyrrolidine-2-carboxylate has a molecular weight of 623.75 g/mol, XLogP of 4.98, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpent-4-enoxycarbonylamino)acetyl]-4-[(6-ethenyl-7-methoxy-2-oxo-1H-quinolin-4-yl)oxy]pyrrolidine-2-carboxylate is sourced from PubChem (CID 59279821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).