(3S,10R,13E,16S)-10-[(4-amino-3-chlorophenyl)methyl]-6,6-dimethyl-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

C35H44ClN3O7 — CID 10794363

IUPAC(3S,10R,13E,16S)-10-[(4-amino-3-chlorophenyl)methyl]-6,6-dimethyl-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)C(C)(C)CNC(=O)[C@@H](Cc2ccc(N)c(Cl)c2)NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC1=O
InChIInChI=1S/C35H44ClN3O7/c1-20(2)16-28-33(42)44-27(21(3)30-31(46-30)23-10-7-6-8-11-23)12-9-13-29(40)39-26(18-22-14-15-25(37)24(36)17-22)32(41)38-19-35(4,5)34(43)45-28/h6-11,13-15,17,20-21,26-28,30-31H,12,16,18-19,37H2,1-5H3,(H,38,41)(H,39,40)/b13-9+/t21-,26+,27-,28-,30+,31+/m0/s1
InChIKeyFEXQHXFTQUNILI-WUMJZGEJSA-N
MW654.20 g/mol
LogP4.70
Rot. Bonds7

About (3S,10R,13E,16S)-10-[(4-amino-3-chlorophenyl)methyl]-6,6-dimethyl-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-amino-3-chlorophenyl)methyl]-6,6-dimethyl-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 10794363) has the molecular formula C35H44ClN3O7 and a molecular weight of 654.20 g/mol. Its IUPAC name is (3S,10R,13E,16S)-10-[(4-amino-3-chlorophenyl)methyl]-6,6-dimethyl-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-amino-3-chlorophenyl)methyl]-6,6-dimethyl-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 CID10794363
Molecular FormulaC35H44ClN3O7
Molecular Weight654.20 g/mol
Exact Mass653.29
IUPAC Name(3S,10R,13E,16S)-10-[(4-amino-3-chlorophenyl)methyl]-6,6-dimethyl-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)C(C)(C)CNC(=O)[C@@H](Cc2ccc(N)c(Cl)c2)NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC1=O
InChIInChI=1S/C35H44ClN3O7/c1-20(2)16-28-33(42)44-27(21(3)30-31(46-30)23-10-7-6-8-11-23)12-9-13-29(40)39-26(18-22-14-15-25(37)24(36)17-22)32(41)38-19-35(4,5)34(43)45-28/h6-11,13-15,17,20-21,26-28,30-31H,12,16,18-19,37H2,1-5H3,(H,38,41)(H,39,40)/b13-9+/t21-,26+,27-,28-,30+,31+/m0/s1
InChIKeyFEXQHXFTQUNILI-WUMJZGEJSA-N
XLogP4.70
TPSA149.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.20
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S,10R,13E,16S)-10-[(4-amino-3-chlorophenyl)methyl]-6,6-dimethyl-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-amino-3-chlorophenyl)methyl]-6,6-dimethyl-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-amino-3-chlorophenyl)methyl]-6,6-dimethyl-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 10794363) is (3S,10R,13E,16S)-10-[(4-amino-3-chlorophenyl)methyl]-6,6-dimethyl-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-amino-3-chlorophenyl)methyl]-6,6-dimethyl-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-amino-3-chlorophenyl)methyl]-6,6-dimethyl-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)C(C)(C)CNC(=O)[C@@H](Cc2ccc(N)c(Cl)c2)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-amino-3-chlorophenyl)methyl]-6,6-dimethyl-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 FEXQHXFTQUNILI-WUMJZGEJSA-N. The full InChI is InChI=1S/C35H44ClN3O7/c1-20(2)16-28-33(42)44-27(21(3)30-31(46-30)23-10-7-6-8-11-23)12-9-13-29(40)39-26(18-22-14-15-25(37)24(36)17-22)32(41)38-19-35(4,5)34(43)45-28/h6-11,13-15,17,20-21,26-28,30-31H,12,16,18-19,37H2,1-5H3,(H,38,41)(H,39,40)/b13-9+/t21-,26+,27-,28-,30+,31+/m0/s1.
What are the key properties of (3S,10R,13E,16S)-10-[(4-amino-3-chlorophenyl)methyl]-6,6-dimethyl-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-amino-3-chlorophenyl)methyl]-6,6-dimethyl-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 654.20 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10R,13E,16S)-10-[(4-amino-3-chlorophenyl)methyl]-6,6-dimethyl-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 10794363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).