1-[(2R,5S)-2-tert-butyl-5-[(2S)-2-(1,1,2-trihydroxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one

C25H38N2O5 — CID 56962317

IUPAC1-[(2R,5S)-2-tert-butyl-5-[(2S)-2-(1,1,2-trihydroxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESCC(C)(C)[C@H]1CC[C@@H](C(=O)N2CCC[C@H]2C(O)(O)CO)N1C(=O)CCCc1ccccc1
InChIInChI=1S/C25H38N2O5/c1-24(2,3)20-15-14-19(23(30)26-16-8-12-21(26)25(31,32)17-28)27(20)22(29)13-7-11-18-9-5-4-6-10-18/h4-6,9-10,19-21,28,31-32H,7-8,11-17H2,1-3H3/t19-,20+,21-/m0/s1
InChIKeyGNYLAZUBAAMDOG-HBMCJLEFSA-N
MW446.59 g/mol
LogP2.08
Rot. Bonds7

About 1-[(2R,5S)-2-tert-butyl-5-[(2S)-2-(1,1,2-trihydroxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one

1-[(2R,5S)-2-tert-butyl-5-[(2S)-2-(1,1,2-trihydroxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one (PubChem CID 56962317) has the molecular formula C25H38N2O5 and a molecular weight of 446.59 g/mol. Its IUPAC name is 1-[(2R,5S)-2-tert-butyl-5-[(2S)-2-(1,1,2-trihydroxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[(2R,5S)-2-tert-butyl-5-[(2S)-2-(1,1,2-trihydroxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one
PubChem CID56962317
Molecular FormulaC25H38N2O5
Molecular Weight446.59 g/mol
Exact Mass446.28
IUPAC Name1-[(2R,5S)-2-tert-butyl-5-[(2S)-2-(1,1,2-trihydroxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESCC(C)(C)[C@H]1CC[C@@H](C(=O)N2CCC[C@H]2C(O)(O)CO)N1C(=O)CCCc1ccccc1
InChIInChI=1S/C25H38N2O5/c1-24(2,3)20-15-14-19(23(30)26-16-8-12-21(26)25(31,32)17-28)27(20)22(29)13-7-11-18-9-5-4-6-10-18/h4-6,9-10,19-21,28,31-32H,7-8,11-17H2,1-3H3/t19-,20+,21-/m0/s1
InChIKeyGNYLAZUBAAMDOG-HBMCJLEFSA-N
XLogP2.08
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-2-tert-butyl-5-[(2S)-2-(1,1,2-trihydroxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[(2R,5S)-2-tert-butyl-5-[(2S)-2-(1,1,2-trihydroxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one (CID 56962317) is 1-[(2R,5S)-2-tert-butyl-5-[(2S)-2-(1,1,2-trihydroxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[(2R,5S)-2-tert-butyl-5-[(2S)-2-(1,1,2-trihydroxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[(2R,5S)-2-tert-butyl-5-[(2S)-2-(1,1,2-trihydroxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one is CC(C)(C)[C@H]1CC[C@@H](C(=O)N2CCC[C@H]2C(O)(O)CO)N1C(=O)CCCc1ccccc1.
What is the InChIKey of 1-[(2R,5S)-2-tert-butyl-5-[(2S)-2-(1,1,2-trihydroxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one?
The InChIKey is GNYLAZUBAAMDOG-HBMCJLEFSA-N. The full InChI is InChI=1S/C25H38N2O5/c1-24(2,3)20-15-14-19(23(30)26-16-8-12-21(26)25(31,32)17-28)27(20)22(29)13-7-11-18-9-5-4-6-10-18/h4-6,9-10,19-21,28,31-32H,7-8,11-17H2,1-3H3/t19-,20+,21-/m0/s1.
What are the key properties of 1-[(2R,5S)-2-tert-butyl-5-[(2S)-2-(1,1,2-trihydroxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one?
1-[(2R,5S)-2-tert-butyl-5-[(2S)-2-(1,1,2-trihydroxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one has a molecular weight of 446.59 g/mol, XLogP of 2.08, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-2-tert-butyl-5-[(2S)-2-(1,1,2-trihydroxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 56962317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).