(3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-16-[(E,2R)-4-(4-methoxyphenyl)but-3-en-2-yl]-6,6-dimethyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

C37H47ClN2O8 — CID 11966868

IUPAC(3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-16-[(E,2R)-4-(4-methoxyphenyl)but-3-en-2-yl]-6,6-dimethyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
SMILESCOc1ccc(/C=C/[C@@H](C)[C@@H]2C/C=C/C(=O)N[C@H](Cc3ccc(OC)c(Cl)c3)C(=O)NCC(C)(C)C(=O)O[C@@H](CC(C)C)C(=O)O2)cc1
InChIInChI=1S/C37H47ClN2O8/c1-23(2)19-32-35(43)47-30(24(3)11-12-25-13-16-27(45-6)17-14-25)9-8-10-33(41)40-29(21-26-15-18-31(46-7)28(38)20-26)34(42)39-22-37(4,5)36(44)48-32/h8,10-18,20,23-24,29-30,32H,9,19,21-22H2,1-7H3,(H,39,42)(H,40,41)/b10-8+,12-11+/t24-,29-,30+,32+/m1/s1
InChIKeyFFBVDTUJJNRGDN-CQDGWSMLSA-N
MW683.24 g/mol
LogP5.71
Rot. Bonds9

About (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-16-[(E,2R)-4-(4-methoxyphenyl)but-3-en-2-yl]-6,6-dimethyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

(3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-16-[(E,2R)-4-(4-methoxyphenyl)but-3-en-2-yl]-6,6-dimethyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone (PubChem CID 11966868) has the molecular formula C37H47ClN2O8 and a molecular weight of 683.24 g/mol. Its IUPAC name is (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-16-[(E,2R)-4-(4-methoxyphenyl)but-3-en-2-yl]-6,6-dimethyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone.

Molecular Properties

Compound Name(3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-16-[(E,2R)-4-(4-methoxyphenyl)but-3-en-2-yl]-6,6-dimethyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
PubChem CID11966868
Molecular FormulaC37H47ClN2O8
Molecular Weight683.24 g/mol
Exact Mass682.30
IUPAC Name(3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-16-[(E,2R)-4-(4-methoxyphenyl)but-3-en-2-yl]-6,6-dimethyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
SMILESCOc1ccc(/C=C/[C@@H](C)[C@@H]2C/C=C/C(=O)N[C@H](Cc3ccc(OC)c(Cl)c3)C(=O)NCC(C)(C)C(=O)O[C@@H](CC(C)C)C(=O)O2)cc1
InChIInChI=1S/C37H47ClN2O8/c1-23(2)19-32-35(43)47-30(24(3)11-12-25-13-16-27(45-6)17-14-25)9-8-10-33(41)40-29(21-26-15-18-31(46-7)28(38)20-26)34(42)39-22-37(4,5)36(44)48-32/h8,10-18,20,23-24,29-30,32H,9,19,21-22H2,1-7H3,(H,39,42)(H,40,41)/b10-8+,12-11+/t24-,29-,30+,32+/m1/s1
InChIKeyFFBVDTUJJNRGDN-CQDGWSMLSA-N
XLogP5.71
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.24
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-16-[(E,2R)-4-(4-methoxyphenyl)but-3-en-2-yl]-6,6-dimethyl-3-(2-methylpropyl)-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-[(3-chloro-4-methoxyphenyl)methyl]-16-[(E,2R)-4-(4-methoxyphenyl)but-3-en-2-yl]-6,6-dimethyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone?
The IUPAC name of (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-16-[(E,2R)-4-(4-methoxyphenyl)but-3-en-2-yl]-6,6-dimethyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone (CID 11966868) is (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-16-[(E,2R)-4-(4-methoxyphenyl)but-3-en-2-yl]-6,6-dimethyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone.
What is the SMILES notation for (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-16-[(E,2R)-4-(4-methoxyphenyl)but-3-en-2-yl]-6,6-dimethyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone?
The canonical SMILES for (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-16-[(E,2R)-4-(4-methoxyphenyl)but-3-en-2-yl]-6,6-dimethyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone is COc1ccc(/C=C/[C@@H](C)[C@@H]2C/C=C/C(=O)N[C@H](Cc3ccc(OC)c(Cl)c3)C(=O)NCC(C)(C)C(=O)O[C@@H](CC(C)C)C(=O)O2)cc1.
What is the InChIKey of (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-16-[(E,2R)-4-(4-methoxyphenyl)but-3-en-2-yl]-6,6-dimethyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone?
The InChIKey is FFBVDTUJJNRGDN-CQDGWSMLSA-N. The full InChI is InChI=1S/C37H47ClN2O8/c1-23(2)19-32-35(43)47-30(24(3)11-12-25-13-16-27(45-6)17-14-25)9-8-10-33(41)40-29(21-26-15-18-31(46-7)28(38)20-26)34(42)39-22-37(4,5)36(44)48-32/h8,10-18,20,23-24,29-30,32H,9,19,21-22H2,1-7H3,(H,39,42)(H,40,41)/b10-8+,12-11+/t24-,29-,30+,32+/m1/s1.
What are the key properties of (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-16-[(E,2R)-4-(4-methoxyphenyl)but-3-en-2-yl]-6,6-dimethyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone?
(3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-16-[(E,2R)-4-(4-methoxyphenyl)but-3-en-2-yl]-6,6-dimethyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone has a molecular weight of 683.24 g/mol, XLogP of 5.71, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-16-[(E,2R)-4-(4-methoxyphenyl)but-3-en-2-yl]-6,6-dimethyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone is sourced from PubChem (CID 11966868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).