(3S,10R,13E,16S)-10-[(4-chlorophenyl)methyl]-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

C33H39ClN2O7 — CID 11319469

IUPAC(3S,10R,13E,16S)-10-[(4-chlorophenyl)methyl]-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](Cc2ccc(Cl)cc2)NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC1=O
InChIInChI=1S/C33H39ClN2O7/c1-20(2)18-27-33(40)42-26(21(3)30-31(43-30)23-8-5-4-6-9-23)10-7-11-28(37)36-25(19-22-12-14-24(34)15-13-22)32(39)35-17-16-29(38)41-27/h4-9,11-15,20-21,25-27,30-31H,10,16-19H2,1-3H3,(H,35,39)(H,36,37)/b11-7+/t21-,25+,26-,27-,30+,31+/m0/s1
InChIKeyMWXKBZUFIAGPOZ-KKPDHZGYSA-N
MW611.14 g/mol
LogP4.48
Rot. Bonds7

About (3S,10R,13E,16S)-10-[(4-chlorophenyl)methyl]-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-[(4-chlorophenyl)methyl]-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 11319469) has the molecular formula C33H39ClN2O7 and a molecular weight of 611.14 g/mol. Its IUPAC name is (3S,10R,13E,16S)-10-[(4-chlorophenyl)methyl]-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-[(4-chlorophenyl)methyl]-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 CID11319469
Molecular FormulaC33H39ClN2O7
Molecular Weight611.14 g/mol
Exact Mass610.24
IUPAC Name(3S,10R,13E,16S)-10-[(4-chlorophenyl)methyl]-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](Cc2ccc(Cl)cc2)NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC1=O
InChIInChI=1S/C33H39ClN2O7/c1-20(2)18-27-33(40)42-26(21(3)30-31(43-30)23-8-5-4-6-9-23)10-7-11-28(37)36-25(19-22-12-14-24(34)15-13-22)32(39)35-17-16-29(38)41-27/h4-9,11-15,20-21,25-27,30-31H,10,16-19H2,1-3H3,(H,35,39)(H,36,37)/b11-7+/t21-,25+,26-,27-,30+,31+/m0/s1
InChIKeyMWXKBZUFIAGPOZ-KKPDHZGYSA-N
XLogP4.48
TPSA123.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.14
LogP ≤ 54.48
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-[(4-chlorophenyl)methyl]-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

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Frequently Asked Questions

What is the IUPAC name of (3S,10R,13E,16S)-10-[(4-chlorophenyl)methyl]-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-[(4-chlorophenyl)methyl]-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 11319469) is (3S,10R,13E,16S)-10-[(4-chlorophenyl)methyl]-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-[(4-chlorophenyl)methyl]-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-[(4-chlorophenyl)methyl]-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](Cc2ccc(Cl)cc2)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-[(4-chlorophenyl)methyl]-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 MWXKBZUFIAGPOZ-KKPDHZGYSA-N. The full InChI is InChI=1S/C33H39ClN2O7/c1-20(2)18-27-33(40)42-26(21(3)30-31(43-30)23-8-5-4-6-9-23)10-7-11-28(37)36-25(19-22-12-14-24(34)15-13-22)32(39)35-17-16-29(38)41-27/h4-9,11-15,20-21,25-27,30-31H,10,16-19H2,1-3H3,(H,35,39)(H,36,37)/b11-7+/t21-,25+,26-,27-,30+,31+/m0/s1.
What are the key properties of (3S,10R,13E,16S)-10-[(4-chlorophenyl)methyl]-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-[(4-chlorophenyl)methyl]-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 611.14 g/mol, XLogP of 4.48, 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-[(4-chlorophenyl)methyl]-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 11319469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).