prop-2-enyl 4-[(3S,6R,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-3-(2-methylpropyl)-2,5,9,12-tetraoxo-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-en-6-yl]butanoate

C41H51ClN2O10 — CID 71584145

IUPACprop-2-enyl 4-[(3S,6R,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-3-(2-methylpropyl)-2,5,9,12-tetraoxo-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-en-6-yl]butanoate
SMILESC=CCOC(=O)CCC[C@@H]1CNC(=O)[C@@H](Cc2ccc(OC)c(Cl)c2)NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC(=O)[C@H](CC(C)C)OC1=O
InChIInChI=1S/C41H51ClN2O10/c1-6-20-51-36(46)17-10-14-29-24-43-39(47)31(23-27-18-19-33(50-5)30(42)22-27)44-35(45)16-11-15-32(52-41(49)34(21-25(2)3)53-40(29)48)26(4)37-38(54-37)28-12-8-7-9-13-28/h6-9,11-13,16,18-19,22,25-26,29,31-32,34,37-38H,1,10,14-15,17,20-21,23-24H2,2-5H3,(H,43,47)(H,44,45)/b16-11+/t26-,29+,31+,32-,34-,37+,38+/m0/s1
InChIKeyOBISIACCQCGEPU-KTZIAQHRSA-N
MW767.32 g/mol
LogP5.61
Rot. Bonds14

About prop-2-enyl 4-[(3S,6R,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-3-(2-methylpropyl)-2,5,9,12-tetraoxo-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-en-6-yl]butanoate

prop-2-enyl 4-[(3S,6R,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-3-(2-methylpropyl)-2,5,9,12-tetraoxo-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-en-6-yl]butanoate (PubChem CID 71584145) has the molecular formula C41H51ClN2O10 and a molecular weight of 767.32 g/mol. Its IUPAC name is prop-2-enyl 4-[(3S,6R,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-3-(2-methylpropyl)-2,5,9,12-tetraoxo-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-en-6-yl]butanoate.

Molecular Properties

Compound Nameprop-2-enyl 4-[(3S,6R,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-3-(2-methylpropyl)-2,5,9,12-tetraoxo-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-en-6-yl]butanoate
PubChem CID71584145
Molecular FormulaC41H51ClN2O10
Molecular Weight767.32 g/mol
Exact Mass766.32
IUPAC Nameprop-2-enyl 4-[(3S,6R,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-3-(2-methylpropyl)-2,5,9,12-tetraoxo-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-en-6-yl]butanoate
SMILESC=CCOC(=O)CCC[C@@H]1CNC(=O)[C@@H](Cc2ccc(OC)c(Cl)c2)NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC(=O)[C@H](CC(C)C)OC1=O
InChIInChI=1S/C41H51ClN2O10/c1-6-20-51-36(46)17-10-14-29-24-43-39(47)31(23-27-18-19-33(50-5)30(42)22-27)44-35(45)16-11-15-32(52-41(49)34(21-25(2)3)53-40(29)48)26(4)37-38(54-37)28-12-8-7-9-13-28/h6-9,11-13,16,18-19,22,25-26,29,31-32,34,37-38H,1,10,14-15,17,20-21,23-24H2,2-5H3,(H,43,47)(H,44,45)/b16-11+/t26-,29+,31+,32-,34-,37+,38+/m0/s1
InChIKeyOBISIACCQCGEPU-KTZIAQHRSA-N
XLogP5.61
TPSA158.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.32
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-[(3S,6R,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-3-(2-methylpropyl)-2,5,9,12-tetraoxo-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-en-6-yl]butanoate?
The IUPAC name of prop-2-enyl 4-[(3S,6R,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-3-(2-methylpropyl)-2,5,9,12-tetraoxo-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-en-6-yl]butanoate (CID 71584145) is prop-2-enyl 4-[(3S,6R,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-3-(2-methylpropyl)-2,5,9,12-tetraoxo-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-en-6-yl]butanoate.
What is the SMILES notation for prop-2-enyl 4-[(3S,6R,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-3-(2-methylpropyl)-2,5,9,12-tetraoxo-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-en-6-yl]butanoate?
The canonical SMILES for prop-2-enyl 4-[(3S,6R,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-3-(2-methylpropyl)-2,5,9,12-tetraoxo-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-en-6-yl]butanoate is C=CCOC(=O)CCC[C@@H]1CNC(=O)[C@@H](Cc2ccc(OC)c(Cl)c2)NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC(=O)[C@H](CC(C)C)OC1=O.
What is the InChIKey of prop-2-enyl 4-[(3S,6R,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-3-(2-methylpropyl)-2,5,9,12-tetraoxo-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-en-6-yl]butanoate?
The InChIKey is OBISIACCQCGEPU-KTZIAQHRSA-N. The full InChI is InChI=1S/C41H51ClN2O10/c1-6-20-51-36(46)17-10-14-29-24-43-39(47)31(23-27-18-19-33(50-5)30(42)22-27)44-35(45)16-11-15-32(52-41(49)34(21-25(2)3)53-40(29)48)26(4)37-38(54-37)28-12-8-7-9-13-28/h6-9,11-13,16,18-19,22,25-26,29,31-32,34,37-38H,1,10,14-15,17,20-21,23-24H2,2-5H3,(H,43,47)(H,44,45)/b16-11+/t26-,29+,31+,32-,34-,37+,38+/m0/s1.
What are the key properties of prop-2-enyl 4-[(3S,6R,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-3-(2-methylpropyl)-2,5,9,12-tetraoxo-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-en-6-yl]butanoate?
prop-2-enyl 4-[(3S,6R,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-3-(2-methylpropyl)-2,5,9,12-tetraoxo-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-en-6-yl]butanoate has a molecular weight of 767.32 g/mol, XLogP of 5.61, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-[(3S,6R,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-3-(2-methylpropyl)-2,5,9,12-tetraoxo-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-en-6-yl]butanoate is sourced from PubChem (CID 71584145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).