(3S,4S,5R)-4-[benzyl-[(1R)-1-phenylethyl]amino]-3,5-bis(prop-2-enyl)oxolan-2-one

C25H29NO2 — CID 132542794

IUPAC(3S,4S,5R)-4-[benzyl-[(1R)-1-phenylethyl]amino]-3,5-bis(prop-2-enyl)oxolan-2-one
SMILESC=CC[C@@H]1C(=O)O[C@H](CC=C)[C@H]1N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C25H29NO2/c1-4-12-22-24(23(13-5-2)28-25(22)27)26(18-20-14-8-6-9-15-20)19(3)21-16-10-7-11-17-21/h4-11,14-17,19,22-24H,1-2,12-13,18H2,3H3/t19-,22+,23-,24+/m1/s1
InChIKeyUGVVYEUCYFMWQU-GOUWZUTHSA-N
MW375.51 g/mol
LogP5.31
Rot. Bonds9

About (3S,4S,5R)-4-[benzyl-[(1R)-1-phenylethyl]amino]-3,5-bis(prop-2-enyl)oxolan-2-one

(3S,4S,5R)-4-[benzyl-[(1R)-1-phenylethyl]amino]-3,5-bis(prop-2-enyl)oxolan-2-one (PubChem CID 132542794) has the molecular formula C25H29NO2 and a molecular weight of 375.51 g/mol. Its IUPAC name is (3S,4S,5R)-4-[benzyl-[(1R)-1-phenylethyl]amino]-3,5-bis(prop-2-enyl)oxolan-2-one.

Molecular Properties

Compound Name(3S,4S,5R)-4-[benzyl-[(1R)-1-phenylethyl]amino]-3,5-bis(prop-2-enyl)oxolan-2-one
PubChem CID132542794
Molecular FormulaC25H29NO2
Molecular Weight375.51 g/mol
Exact Mass375.22
IUPAC Name(3S,4S,5R)-4-[benzyl-[(1R)-1-phenylethyl]amino]-3,5-bis(prop-2-enyl)oxolan-2-one
SMILESC=CC[C@@H]1C(=O)O[C@H](CC=C)[C@H]1N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C25H29NO2/c1-4-12-22-24(23(13-5-2)28-25(22)27)26(18-20-14-8-6-9-15-20)19(3)21-16-10-7-11-17-21/h4-11,14-17,19,22-24H,1-2,12-13,18H2,3H3/t19-,22+,23-,24+/m1/s1
InChIKeyUGVVYEUCYFMWQU-GOUWZUTHSA-N
XLogP5.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.51
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,4S,5R)-4-[benzyl-[(1R)-1-phenylethyl]amino]-3,5-bis(prop-2-enyl)oxolan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-4-[benzyl-[(1R)-1-phenylethyl]amino]-3,5-bis(prop-2-enyl)oxolan-2-one?
The IUPAC name of (3S,4S,5R)-4-[benzyl-[(1R)-1-phenylethyl]amino]-3,5-bis(prop-2-enyl)oxolan-2-one (CID 132542794) is (3S,4S,5R)-4-[benzyl-[(1R)-1-phenylethyl]amino]-3,5-bis(prop-2-enyl)oxolan-2-one.
What is the SMILES notation for (3S,4S,5R)-4-[benzyl-[(1R)-1-phenylethyl]amino]-3,5-bis(prop-2-enyl)oxolan-2-one?
The canonical SMILES for (3S,4S,5R)-4-[benzyl-[(1R)-1-phenylethyl]amino]-3,5-bis(prop-2-enyl)oxolan-2-one is C=CC[C@@H]1C(=O)O[C@H](CC=C)[C@H]1N(Cc1ccccc1)[C@H](C)c1ccccc1.
What is the InChIKey of (3S,4S,5R)-4-[benzyl-[(1R)-1-phenylethyl]amino]-3,5-bis(prop-2-enyl)oxolan-2-one?
The InChIKey is UGVVYEUCYFMWQU-GOUWZUTHSA-N. The full InChI is InChI=1S/C25H29NO2/c1-4-12-22-24(23(13-5-2)28-25(22)27)26(18-20-14-8-6-9-15-20)19(3)21-16-10-7-11-17-21/h4-11,14-17,19,22-24H,1-2,12-13,18H2,3H3/t19-,22+,23-,24+/m1/s1.
What are the key properties of (3S,4S,5R)-4-[benzyl-[(1R)-1-phenylethyl]amino]-3,5-bis(prop-2-enyl)oxolan-2-one?
(3S,4S,5R)-4-[benzyl-[(1R)-1-phenylethyl]amino]-3,5-bis(prop-2-enyl)oxolan-2-one has a molecular weight of 375.51 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-4-[benzyl-[(1R)-1-phenylethyl]amino]-3,5-bis(prop-2-enyl)oxolan-2-one is sourced from PubChem (CID 132542794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).