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

C37H47ClN2O7 — CID 11767543

IUPAC(3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-16-[(E,2R)-4-(3-methylphenyl)but-3-en-2-yl]-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
SMILESCOc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)/C=C/c3cccc(C)c3)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)CNC2=O)cc1Cl
InChIInChI=1S/C37H47ClN2O7/c1-23(2)18-32-35(43)46-30(25(4)14-15-26-11-8-10-24(3)19-26)12-9-13-33(41)40-29(21-27-16-17-31(45-7)28(38)20-27)34(42)39-22-37(5,6)36(44)47-32/h8-11,13-17,19-20,23,25,29-30,32H,12,18,21-22H2,1-7H3,(H,39,42)(H,40,41)/b13-9+,15-14+/t25-,29-,30+,32+/m1/s1
InChIKeyVLJYZRCZIXCGLG-RIWKAREUSA-N
MW667.24 g/mol
LogP6.01
Rot. Bonds8

About (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-16-[(E,2R)-4-(3-methylphenyl)but-3-en-2-yl]-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]-6,6-dimethyl-16-[(E,2R)-4-(3-methylphenyl)but-3-en-2-yl]-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone (PubChem CID 11767543) has the molecular formula C37H47ClN2O7 and a molecular weight of 667.24 g/mol. Its IUPAC name is (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-16-[(E,2R)-4-(3-methylphenyl)but-3-en-2-yl]-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]-6,6-dimethyl-16-[(E,2R)-4-(3-methylphenyl)but-3-en-2-yl]-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
PubChem CID11767543
Molecular FormulaC37H47ClN2O7
Molecular Weight667.24 g/mol
Exact Mass666.31
IUPAC Name(3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-16-[(E,2R)-4-(3-methylphenyl)but-3-en-2-yl]-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
SMILESCOc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)/C=C/c3cccc(C)c3)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)CNC2=O)cc1Cl
InChIInChI=1S/C37H47ClN2O7/c1-23(2)18-32-35(43)46-30(25(4)14-15-26-11-8-10-24(3)19-26)12-9-13-33(41)40-29(21-27-16-17-31(45-7)28(38)20-27)34(42)39-22-37(5,6)36(44)47-32/h8-11,13-17,19-20,23,25,29-30,32H,12,18,21-22H2,1-7H3,(H,39,42)(H,40,41)/b13-9+,15-14+/t25-,29-,30+,32+/m1/s1
InChIKeyVLJYZRCZIXCGLG-RIWKAREUSA-N
XLogP6.01
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.24
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-16-[(E,2R)-4-(3-methylphenyl)but-3-en-2-yl]-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]-6,6-dimethyl-16-[(E,2R)-4-(3-methylphenyl)but-3-en-2-yl]-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]-6,6-dimethyl-16-[(E,2R)-4-(3-methylphenyl)but-3-en-2-yl]-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone (CID 11767543) is (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-16-[(E,2R)-4-(3-methylphenyl)but-3-en-2-yl]-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]-6,6-dimethyl-16-[(E,2R)-4-(3-methylphenyl)but-3-en-2-yl]-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]-6,6-dimethyl-16-[(E,2R)-4-(3-methylphenyl)but-3-en-2-yl]-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone is COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)/C=C/c3cccc(C)c3)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)CNC2=O)cc1Cl.
What is the InChIKey of (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-16-[(E,2R)-4-(3-methylphenyl)but-3-en-2-yl]-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone?
The InChIKey is VLJYZRCZIXCGLG-RIWKAREUSA-N. The full InChI is InChI=1S/C37H47ClN2O7/c1-23(2)18-32-35(43)46-30(25(4)14-15-26-11-8-10-24(3)19-26)12-9-13-33(41)40-29(21-27-16-17-31(45-7)28(38)20-27)34(42)39-22-37(5,6)36(44)47-32/h8-11,13-17,19-20,23,25,29-30,32H,12,18,21-22H2,1-7H3,(H,39,42)(H,40,41)/b13-9+,15-14+/t25-,29-,30+,32+/m1/s1.
What are the key properties of (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-16-[(E,2R)-4-(3-methylphenyl)but-3-en-2-yl]-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]-6,6-dimethyl-16-[(E,2R)-4-(3-methylphenyl)but-3-en-2-yl]-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone has a molecular weight of 667.24 g/mol, XLogP of 6.01, 8 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-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-16-[(E,2R)-4-(3-methylphenyl)but-3-en-2-yl]-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone is sourced from PubChem (CID 11767543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).