(3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-3-enyl]-3-[(3,4-difluorophenyl)methyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

C45H56F2N4O6Si — CID 90893668

IUPAC(3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-3-enyl]-3-[(3,4-difluorophenyl)methyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
SMILESCC[C@]1(C)NC(=O)[C@H](CCC=CCC(=O)[C@@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(F)c(F)c2)NC1=O
InChIInChI=1S/C45H56F2N4O6Si/c1-7-45(6)43(56)49-37(29-31-25-26-34(46)35(47)28-31)42(55)51-27-17-23-38(51)41(54)48-36(40(53)50-45)22-15-10-16-24-39(52)30(2)57-58(44(3,4)5,32-18-11-8-12-19-32)33-20-13-9-14-21-33/h8-14,16,18-21,25-26,28,30,36-38H,7,15,17,22-24,27,29H2,1-6H3,(H,48,54)(H,49,56)(H,50,53)/t30-,36+,37+,38-,45+/m1/s1
InChIKeyVUUJXUJEQIONJD-UPFUBBKTSA-N
MW815.05 g/mol
LogP5.03
Rot. Bonds13

About (3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-3-enyl]-3-[(3,4-difluorophenyl)methyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

(3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-3-enyl]-3-[(3,4-difluorophenyl)methyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 90893668) has the molecular formula C45H56F2N4O6Si and a molecular weight of 815.05 g/mol. Its IUPAC name is (3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-3-enyl]-3-[(3,4-difluorophenyl)methyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-3-enyl]-3-[(3,4-difluorophenyl)methyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
PubChem CID90893668
Molecular FormulaC45H56F2N4O6Si
Molecular Weight815.05 g/mol
Exact Mass814.39
IUPAC Name(3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-3-enyl]-3-[(3,4-difluorophenyl)methyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
SMILESCC[C@]1(C)NC(=O)[C@H](CCC=CCC(=O)[C@@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(F)c(F)c2)NC1=O
InChIInChI=1S/C45H56F2N4O6Si/c1-7-45(6)43(56)49-37(29-31-25-26-34(46)35(47)28-31)42(55)51-27-17-23-38(51)41(54)48-36(40(53)50-45)22-15-10-16-24-39(52)30(2)57-58(44(3,4)5,32-18-11-8-12-19-32)33-20-13-9-14-21-33/h8-14,16,18-21,25-26,28,30,36-38H,7,15,17,22-24,27,29H2,1-6H3,(H,48,54)(H,49,56)(H,50,53)/t30-,36+,37+,38-,45+/m1/s1
InChIKeyVUUJXUJEQIONJD-UPFUBBKTSA-N
XLogP5.03
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.05
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-3-enyl]-3-[(3,4-difluorophenyl)methyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone with MolForge

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Related Compounds

(2R)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 44374319
Ac-Phe-Orn-Pro-hle-Pff-Phe-NH2
CID 44417124
(3S,6S,9S,12R)-3,6-dibenzyl-9-[(7R)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 44563392
cyclo[Sar-Phe-N(Me)Phe-Ile-Leu-D-Phe-Pro]
CID 44445337
(3S,6S,9S,12S)-3,6-dibenzyl-9-[(7R)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 44563477
Cordyheptapeptide B
CID 23657444
Scytalidamide A
CID 11480010
Scytalidamide B
CID 11388892
Cyclo(glycyl-prolyl-phenylalanyl-valyl-phenylalanyl-phenylalanyl)
CID 3081874
(6R,9S,12R,14S)-3-benzyl-9-[(7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-oxo-octyl]-6-ethyl-6,14-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 71588638
(3S,6S,9S,12R)-9-[(E,7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-3-[(4-fluorophenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 58725984
(3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxononyl]-6-ethyl-3-[(2-fluorophenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 58726002

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-3-enyl]-3-[(3,4-difluorophenyl)methyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The IUPAC name of (3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-3-enyl]-3-[(3,4-difluorophenyl)methyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 90893668) is (3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-3-enyl]-3-[(3,4-difluorophenyl)methyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.
What is the SMILES notation for (3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-3-enyl]-3-[(3,4-difluorophenyl)methyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The canonical SMILES for (3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-3-enyl]-3-[(3,4-difluorophenyl)methyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is CC[C@]1(C)NC(=O)[C@H](CCC=CCC(=O)[C@@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(F)c(F)c2)NC1=O.
What is the InChIKey of (3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-3-enyl]-3-[(3,4-difluorophenyl)methyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The InChIKey is VUUJXUJEQIONJD-UPFUBBKTSA-N. The full InChI is InChI=1S/C45H56F2N4O6Si/c1-7-45(6)43(56)49-37(29-31-25-26-34(46)35(47)28-31)42(55)51-27-17-23-38(51)41(54)48-36(40(53)50-45)22-15-10-16-24-39(52)30(2)57-58(44(3,4)5,32-18-11-8-12-19-32)33-20-13-9-14-21-33/h8-14,16,18-21,25-26,28,30,36-38H,7,15,17,22-24,27,29H2,1-6H3,(H,48,54)(H,49,56)(H,50,53)/t30-,36+,37+,38-,45+/m1/s1.
What are the key properties of (3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-3-enyl]-3-[(3,4-difluorophenyl)methyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
(3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-3-enyl]-3-[(3,4-difluorophenyl)methyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 815.05 g/mol, XLogP of 5.03, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-3-enyl]-3-[(3,4-difluorophenyl)methyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 90893668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).