tert-butyl (2R,3S)-5-methoxy-2-[(1R)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate

C25H42N2O5 — CID 166677175

IUPACtert-butyl (2R,3S)-5-methoxy-2-[(1R)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate
SMILESC#CCCC(=O)N[C@H]([C@H]1[C@H](/C=C\C)CC(OC)N1C(=O)OC(C)(C)C)C(C)(CCC)OC
InChIInChI=1S/C25H42N2O5/c1-10-13-15-19(28)26-22(25(7,31-9)16-12-3)21-18(14-11-2)17-20(30-8)27(21)23(29)32-24(4,5)6/h1,11,14,18,20-22H,12-13,15-17H2,2-9H3,(H,26,28)/b14-11-/t18-,20?,21-,22-,25?/m1/s1
InChIKeyIGNKGZPKTFMLTQ-KYLBUDRNSA-N
MW450.62 g/mol
LogP4.26
Rot. Bonds10

About tert-butyl (2R,3S)-5-methoxy-2-[(1R)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate

tert-butyl (2R,3S)-5-methoxy-2-[(1R)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 166677175) has the molecular formula C25H42N2O5 and a molecular weight of 450.62 g/mol. Its IUPAC name is tert-butyl (2R,3S)-5-methoxy-2-[(1R)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-5-methoxy-2-[(1R)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate
PubChem CID166677175
Molecular FormulaC25H42N2O5
Molecular Weight450.62 g/mol
Exact Mass450.31
IUPAC Nametert-butyl (2R,3S)-5-methoxy-2-[(1R)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate
SMILESC#CCCC(=O)N[C@H]([C@H]1[C@H](/C=C\C)CC(OC)N1C(=O)OC(C)(C)C)C(C)(CCC)OC
InChIInChI=1S/C25H42N2O5/c1-10-13-15-19(28)26-22(25(7,31-9)16-12-3)21-18(14-11-2)17-20(30-8)27(21)23(29)32-24(4,5)6/h1,11,14,18,20-22H,12-13,15-17H2,2-9H3,(H,26,28)/b14-11-/t18-,20?,21-,22-,25?/m1/s1
InChIKeyIGNKGZPKTFMLTQ-KYLBUDRNSA-N
XLogP4.26
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.62
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-5-methoxy-2-[(1R)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-5-methoxy-2-[(1R)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate (CID 166677175) is tert-butyl (2R,3S)-5-methoxy-2-[(1R)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-5-methoxy-2-[(1R)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-5-methoxy-2-[(1R)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate is C#CCCC(=O)N[C@H]([C@H]1[C@H](/C=C\C)CC(OC)N1C(=O)OC(C)(C)C)C(C)(CCC)OC.
What is the InChIKey of tert-butyl (2R,3S)-5-methoxy-2-[(1R)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate?
The InChIKey is IGNKGZPKTFMLTQ-KYLBUDRNSA-N. The full InChI is InChI=1S/C25H42N2O5/c1-10-13-15-19(28)26-22(25(7,31-9)16-12-3)21-18(14-11-2)17-20(30-8)27(21)23(29)32-24(4,5)6/h1,11,14,18,20-22H,12-13,15-17H2,2-9H3,(H,26,28)/b14-11-/t18-,20?,21-,22-,25?/m1/s1.
What are the key properties of tert-butyl (2R,3S)-5-methoxy-2-[(1R)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate?
tert-butyl (2R,3S)-5-methoxy-2-[(1R)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 450.62 g/mol, XLogP of 4.26, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-5-methoxy-2-[(1R)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166677175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).