(3S,10R,13E,16S)-10-benzyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

C33H40N2O7 — CID 11753477

IUPAC(3S,10R,13E,16S)-10-benzyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
SMILESCC(C)C[C@@H]1OC(=O)CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC1=O
InChIInChI=1S/C33H40N2O7/c1-21(2)19-27-33(39)41-26(22(3)30-31(42-30)24-13-8-5-9-14-24)15-10-16-28(36)35-25(20-23-11-6-4-7-12-23)32(38)34-18-17-29(37)40-27/h4-14,16,21-22,25-27,30-31H,15,17-20H2,1-3H3,(H,34,38)(H,35,36)/b16-10+/t22-,25+,26-,27-,30+,31+/m0/s1
InChIKeyDOYAOPOPQXSNML-KTDSZJKLSA-N
MW576.69 g/mol
LogP3.83
Rot. Bonds7

About (3S,10R,13E,16S)-10-benzyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

(3S,10R,13E,16S)-10-benzyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone (PubChem CID 11753477) has the molecular formula C33H40N2O7 and a molecular weight of 576.69 g/mol. Its IUPAC name is (3S,10R,13E,16S)-10-benzyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone.

Molecular Properties

Compound Name(3S,10R,13E,16S)-10-benzyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
PubChem CID11753477
Molecular FormulaC33H40N2O7
Molecular Weight576.69 g/mol
Exact Mass576.28
IUPAC Name(3S,10R,13E,16S)-10-benzyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
SMILESCC(C)C[C@@H]1OC(=O)CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC1=O
InChIInChI=1S/C33H40N2O7/c1-21(2)19-27-33(39)41-26(22(3)30-31(42-30)24-13-8-5-9-14-24)15-10-16-28(36)35-25(20-23-11-6-4-7-12-23)32(38)34-18-17-29(37)40-27/h4-14,16,21-22,25-27,30-31H,15,17-20H2,1-3H3,(H,34,38)(H,35,36)/b16-10+/t22-,25+,26-,27-,30+,31+/m0/s1
InChIKeyDOYAOPOPQXSNML-KTDSZJKLSA-N
XLogP3.83
TPSA123.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.69
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3S,10R,13E,16S)-10-benzyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,10R,13E,16S)-10-benzyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone?
The IUPAC name of (3S,10R,13E,16S)-10-benzyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone (CID 11753477) is (3S,10R,13E,16S)-10-benzyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone.
What is the SMILES notation for (3S,10R,13E,16S)-10-benzyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone?
The canonical SMILES for (3S,10R,13E,16S)-10-benzyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone is CC(C)C[C@@H]1OC(=O)CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC1=O.
What is the InChIKey of (3S,10R,13E,16S)-10-benzyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone?
The InChIKey is DOYAOPOPQXSNML-KTDSZJKLSA-N. The full InChI is InChI=1S/C33H40N2O7/c1-21(2)19-27-33(39)41-26(22(3)30-31(42-30)24-13-8-5-9-14-24)15-10-16-28(36)35-25(20-23-11-6-4-7-12-23)32(38)34-18-17-29(37)40-27/h4-14,16,21-22,25-27,30-31H,15,17-20H2,1-3H3,(H,34,38)(H,35,36)/b16-10+/t22-,25+,26-,27-,30+,31+/m0/s1.
What are the key properties of (3S,10R,13E,16S)-10-benzyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone?
(3S,10R,13E,16S)-10-benzyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone has a molecular weight of 576.69 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10R,13E,16S)-10-benzyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone is sourced from PubChem (CID 11753477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).