tert-butyl N-[(2S)-1-[(2S)-2-[[(1R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-4-id-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tungsten

C23H36N3O5W- — CID 59773814

IUPACtert-butyl N-[(2S)-1-[(2S)-2-[[(1R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-4-id-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tungsten
SMILESC=CC1C[C@]1(NC(=O)[C@@H]1C[CH-]CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(C)=O.[W]
InChIInChI=1S/C23H36N3O5.W/c1-9-15-13-23(15,14(2)27)25-18(28)16-11-10-12-26(16)19(29)17(21(3,4)5)24-20(30)31-22(6,7)8;/h9-10,15-17H,1,11-13H2,2-8H3,(H,24,30)(H,25,28);/q-1;/t15?,16-,17+,23-;/m0./s1
InChIKeyWODABAHYTCCWJT-CNEVNGSOSA-N
MW618.40 g/mol
LogP2.38
Rot. Bonds6

About tert-butyl N-[(2S)-1-[(2S)-2-[[(1R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-4-id-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tungsten

tert-butyl N-[(2S)-1-[(2S)-2-[[(1R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-4-id-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tungsten (PubChem CID 59773814) has the molecular formula C23H36N3O5W- and a molecular weight of 618.40 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S)-2-[[(1R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-4-id-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tungsten.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2S)-2-[[(1R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-4-id-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tungsten
PubChem CID59773814
Molecular FormulaC23H36N3O5W-
Molecular Weight618.40 g/mol
Exact Mass618.22
IUPAC Nametert-butyl N-[(2S)-1-[(2S)-2-[[(1R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-4-id-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tungsten
SMILESC=CC1C[C@]1(NC(=O)[C@@H]1C[CH-]CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(C)=O.[W]
InChIInChI=1S/C23H36N3O5.W/c1-9-15-13-23(15,14(2)27)25-18(28)16-11-10-12-26(16)19(29)17(21(3,4)5)24-20(30)31-22(6,7)8;/h9-10,15-17H,1,11-13H2,2-8H3,(H,24,30)(H,25,28);/q-1;/t15?,16-,17+,23-;/m0./s1
InChIKeyWODABAHYTCCWJT-CNEVNGSOSA-N
XLogP2.38
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.40
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-[[(1R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-4-id-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tungsten?
The IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-[[(1R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-4-id-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tungsten (CID 59773814) is tert-butyl N-[(2S)-1-[(2S)-2-[[(1R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-4-id-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tungsten.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S)-2-[[(1R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-4-id-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tungsten?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2S)-2-[[(1R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-4-id-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tungsten is C=CC1C[C@]1(NC(=O)[C@@H]1C[CH-]CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(C)=O.[W].
What is the InChIKey of tert-butyl N-[(2S)-1-[(2S)-2-[[(1R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-4-id-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tungsten?
The InChIKey is WODABAHYTCCWJT-CNEVNGSOSA-N. The full InChI is InChI=1S/C23H36N3O5.W/c1-9-15-13-23(15,14(2)27)25-18(28)16-11-10-12-26(16)19(29)17(21(3,4)5)24-20(30)31-22(6,7)8;/h9-10,15-17H,1,11-13H2,2-8H3,(H,24,30)(H,25,28);/q-1;/t15?,16-,17+,23-;/m0./s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2S)-2-[[(1R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-4-id-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tungsten?
tert-butyl N-[(2S)-1-[(2S)-2-[[(1R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-4-id-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tungsten has a molecular weight of 618.40 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2S)-2-[[(1R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-4-id-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tungsten is sourced from PubChem (CID 59773814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).