tert-butyl (1R,19S,26S,27S)-26-amino-19-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-7-methyl-18,20-dioxo-14,22-bis(phenylmethoxy)-4-(trifluoromethoxy)-24-oxa-7,12,23-triazaheptacyclo[15.11.0.03,15.05,13.06,10.019,27.021,25]octacosa-3(15),4,13,16,21(25),22-hexaene-12-carboxylate

C51H59F3N4O10Si — CID 140709908

IUPACtert-butyl (1R,19S,26S,27S)-26-amino-19-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-7-methyl-18,20-dioxo-14,22-bis(phenylmethoxy)-4-(trifluoromethoxy)-24-oxa-7,12,23-triazaheptacyclo[15.11.0.03,15.05,13.06,10.019,27.021,25]octacosa-3(15),4,13,16,21(25),22-hexaene-12-carboxylate
SMILESCN1CCC2CN(C(=O)OC(C)(C)C)c3c(OCc4ccccc4)c4c(c(OC(F)(F)F)c3C21)C[C@H]1C[C@H]2[C@H](N)c3onc(OCc5ccccc5)c3C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C1=C4O
InChIInChI=1S/C51H59F3N4O10Si/c1-48(2,3)66-47(62)58-24-29-20-21-57(7)38(29)35-39(58)43(63-25-27-16-12-10-13-17-27)34-31(41(35)65-51(52,53)54)22-30-23-32-37(55)42-36(46(56-67-42)64-26-28-18-14-11-15-19-28)45(61)50(32,44(60)33(30)40(34)59)68-69(8,9)49(4,5)6/h10-19,29-30,32,37-38,59H,20-26,55H2,1-9H3/t29?,30-,32-,37-,38?,50-/m0/s1
InChIKeyWTJBCNZRGATLHB-WIMBGVSYSA-N
MW973.13 g/mol
LogP10.17
Rot. Bonds9

About tert-butyl (1R,19S,26S,27S)-26-amino-19-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-7-methyl-18,20-dioxo-14,22-bis(phenylmethoxy)-4-(trifluoromethoxy)-24-oxa-7,12,23-triazaheptacyclo[15.11.0.03,15.05,13.06,10.019,27.021,25]octacosa-3(15),4,13,16,21(25),22-hexaene-12-carboxylate

tert-butyl (1R,19S,26S,27S)-26-amino-19-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-7-methyl-18,20-dioxo-14,22-bis(phenylmethoxy)-4-(trifluoromethoxy)-24-oxa-7,12,23-triazaheptacyclo[15.11.0.03,15.05,13.06,10.019,27.021,25]octacosa-3(15),4,13,16,21(25),22-hexaene-12-carboxylate (PubChem CID 140709908) has the molecular formula C51H59F3N4O10Si and a molecular weight of 973.13 g/mol. Its IUPAC name is tert-butyl (1R,19S,26S,27S)-26-amino-19-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-7-methyl-18,20-dioxo-14,22-bis(phenylmethoxy)-4-(trifluoromethoxy)-24-oxa-7,12,23-triazaheptacyclo[15.11.0.03,15.05,13.06,10.019,27.021,25]octacosa-3(15),4,13,16,21(25),22-hexaene-12-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,19S,26S,27S)-26-amino-19-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-7-methyl-18,20-dioxo-14,22-bis(phenylmethoxy)-4-(trifluoromethoxy)-24-oxa-7,12,23-triazaheptacyclo[15.11.0.03,15.05,13.06,10.019,27.021,25]octacosa-3(15),4,13,16,21(25),22-hexaene-12-carboxylate
PubChem CID140709908
Molecular FormulaC51H59F3N4O10Si
Molecular Weight973.13 g/mol
Exact Mass972.40
IUPAC Nametert-butyl (1R,19S,26S,27S)-26-amino-19-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-7-methyl-18,20-dioxo-14,22-bis(phenylmethoxy)-4-(trifluoromethoxy)-24-oxa-7,12,23-triazaheptacyclo[15.11.0.03,15.05,13.06,10.019,27.021,25]octacosa-3(15),4,13,16,21(25),22-hexaene-12-carboxylate
SMILESCN1CCC2CN(C(=O)OC(C)(C)C)c3c(OCc4ccccc4)c4c(c(OC(F)(F)F)c3C21)C[C@H]1C[C@H]2[C@H](N)c3onc(OCc5ccccc5)c3C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C1=C4O
InChIInChI=1S/C51H59F3N4O10Si/c1-48(2,3)66-47(62)58-24-29-20-21-57(7)38(29)35-39(58)43(63-25-27-16-12-10-13-17-27)34-31(41(35)65-51(52,53)54)22-30-23-32-37(55)42-36(46(56-67-42)64-26-28-18-14-11-15-19-28)45(61)50(32,44(60)33(30)40(34)59)68-69(8,9)49(4,5)6/h10-19,29-30,32,37-38,59H,20-26,55H2,1-9H3/t29?,30-,32-,37-,38?,50-/m0/s1
InChIKeyWTJBCNZRGATLHB-WIMBGVSYSA-N
XLogP10.17
TPSA176.12 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.13
LogP ≤ 510.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl (1R,19S,26S,27S)-26-amino-19-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-7-methyl-18,20-dioxo-14,22-bis(phenylmethoxy)-4-(trifluoromethoxy)-24-oxa-7,12,23-triazaheptacyclo[15.11.0.03,15.05,13.06,10.019,27.021,25]octacosa-3(15),4,13,16,21(25),22-hexaene-12-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,19S,26S,27S)-26-[bis(prop-2-enyl)amino]-19-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-7-methyl-18,20-dioxo-14,22-bis(phenylmethoxy)-4-(trifluoromethoxy)-24-oxa-7,12,23-triazaheptacyclo[15.11.0.03,15.05,13.06,10.019,27.021,25]octacosa-3(15),4,13,16,21(25),22-hexaene-12-carboxylate
CID 140709932
tert-butyl (1R,19S,26S,27S)-7-benzyl-26-[bis(prop-2-enyl)amino]-19-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-18,20-dioxo-14,22-bis(phenylmethoxy)-4-(trifluoromethoxy)-24-oxa-7,12,23-triazaheptacyclo[15.11.0.03,15.05,13.06,10.019,27.021,25]octacosa-3(15),4,13,16,21(25),22-hexaene-12-carboxylate
CID 140709947
(1R,6S,10R,18S,25S,26S)-18-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-15-hydroxy-7-methyl-13,21-bis(phenylmethoxy)-25-(prop-2-enylamino)-23-oxa-7,22-diazaheptacyclo[14.11.0.03,14.05,12.06,10.018,26.020,24]heptacosa-3,5(12),13,15,20(24),21-hexaene-17,19-dione
CID 167336052
tert-butyl (14R,16S,17S,24S)-21,24-bis[[tert-butyl(dimethyl)silyl]oxy]-9-(dimethylamino)-11-fluoro-2-hydroxy-17-(methylamino)-23,25-dioxo-4-phenylmethoxy-19-oxa-6,20-diazahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3(12),4,10,18(22),20-hexaene-6-carboxylate
CID 153449097
(1R,19S,26S,27S)-26-[bis(prop-2-enyl)amino]-19-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-5,10-dimethyl-14,22-bis(phenylmethoxy)-24-oxa-5,10,23-triazaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.021,25]octacosa-3,12,14,16,21(25),22-hexaene-18,20-dione
CID 140709945
(1R,3S,4S,11S)-17-bromo-11-[tert-butyl(dimethyl)silyl]oxy-18-(1,3-dihydroxypropan-2-yl)-19-fluoro-14-hydroxy-8,16-bis(phenylmethoxy)-4-pyrrolidin-1-yl-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione
CID 140709986
(1R,3S,4S,11S)-4-(azetidin-1-yl)-18-(1-benzylpyrrolidin-2-yl)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-8,16-bis(phenylmethoxy)-19-(trifluoromethyl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione
CID 140709976
(1R,3S,4S)-11-[tert-butyl(dimethyl)silyl]oxy-18-[(2S)-1-ethylpyrrolidin-2-yl]-14-hydroxy-19-methoxy-8,16-bis(phenylmethoxy)-4-(propylamino)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione
CID 174035941
(1R,3S,4S,11S)-18-(1-benzylpyrrolidin-2-yl)-11-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopropylamino)-14-hydroxy-8,16-bis(phenylmethoxy)-19-(trifluoromethyl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione
CID 140709949
(1R,3S,4S,11S)-18-bromo-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione
CID 72712380
(1R,3S,4S,11S)-4-[bis(prop-2-enyl)amino]-11-[tert-butyl(dimethyl)silyl]oxy-19-chloro-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione
CID 167335962
N-[(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-19-fluoro-14-hydroxy-10,12-dioxo-8,16-bis(phenylmethoxy)-4-(prop-2-enylamino)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaen-17-yl]-N-[(4-methoxyphenyl)methyl]-2-pyrrolidin-1-ylacetamide
CID 167335856

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,19S,26S,27S)-26-amino-19-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-7-methyl-18,20-dioxo-14,22-bis(phenylmethoxy)-4-(trifluoromethoxy)-24-oxa-7,12,23-triazaheptacyclo[15.11.0.03,15.05,13.06,10.019,27.021,25]octacosa-3(15),4,13,16,21(25),22-hexaene-12-carboxylate?
The IUPAC name of tert-butyl (1R,19S,26S,27S)-26-amino-19-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-7-methyl-18,20-dioxo-14,22-bis(phenylmethoxy)-4-(trifluoromethoxy)-24-oxa-7,12,23-triazaheptacyclo[15.11.0.03,15.05,13.06,10.019,27.021,25]octacosa-3(15),4,13,16,21(25),22-hexaene-12-carboxylate (CID 140709908) is tert-butyl (1R,19S,26S,27S)-26-amino-19-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-7-methyl-18,20-dioxo-14,22-bis(phenylmethoxy)-4-(trifluoromethoxy)-24-oxa-7,12,23-triazaheptacyclo[15.11.0.03,15.05,13.06,10.019,27.021,25]octacosa-3(15),4,13,16,21(25),22-hexaene-12-carboxylate.
What is the SMILES notation for tert-butyl (1R,19S,26S,27S)-26-amino-19-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-7-methyl-18,20-dioxo-14,22-bis(phenylmethoxy)-4-(trifluoromethoxy)-24-oxa-7,12,23-triazaheptacyclo[15.11.0.03,15.05,13.06,10.019,27.021,25]octacosa-3(15),4,13,16,21(25),22-hexaene-12-carboxylate?
The canonical SMILES for tert-butyl (1R,19S,26S,27S)-26-amino-19-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-7-methyl-18,20-dioxo-14,22-bis(phenylmethoxy)-4-(trifluoromethoxy)-24-oxa-7,12,23-triazaheptacyclo[15.11.0.03,15.05,13.06,10.019,27.021,25]octacosa-3(15),4,13,16,21(25),22-hexaene-12-carboxylate is CN1CCC2CN(C(=O)OC(C)(C)C)c3c(OCc4ccccc4)c4c(c(OC(F)(F)F)c3C21)C[C@H]1C[C@H]2[C@H](N)c3onc(OCc5ccccc5)c3C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C1=C4O.
What is the InChIKey of tert-butyl (1R,19S,26S,27S)-26-amino-19-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-7-methyl-18,20-dioxo-14,22-bis(phenylmethoxy)-4-(trifluoromethoxy)-24-oxa-7,12,23-triazaheptacyclo[15.11.0.03,15.05,13.06,10.019,27.021,25]octacosa-3(15),4,13,16,21(25),22-hexaene-12-carboxylate?
The InChIKey is WTJBCNZRGATLHB-WIMBGVSYSA-N. The full InChI is InChI=1S/C51H59F3N4O10Si/c1-48(2,3)66-47(62)58-24-29-20-21-57(7)38(29)35-39(58)43(63-25-27-16-12-10-13-17-27)34-31(41(35)65-51(52,53)54)22-30-23-32-37(55)42-36(46(56-67-42)64-26-28-18-14-11-15-19-28)45(61)50(32,44(60)33(30)40(34)59)68-69(8,9)49(4,5)6/h10-19,29-30,32,37-38,59H,20-26,55H2,1-9H3/t29?,30-,32-,37-,38?,50-/m0/s1.
What are the key properties of tert-butyl (1R,19S,26S,27S)-26-amino-19-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-7-methyl-18,20-dioxo-14,22-bis(phenylmethoxy)-4-(trifluoromethoxy)-24-oxa-7,12,23-triazaheptacyclo[15.11.0.03,15.05,13.06,10.019,27.021,25]octacosa-3(15),4,13,16,21(25),22-hexaene-12-carboxylate?
tert-butyl (1R,19S,26S,27S)-26-amino-19-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-7-methyl-18,20-dioxo-14,22-bis(phenylmethoxy)-4-(trifluoromethoxy)-24-oxa-7,12,23-triazaheptacyclo[15.11.0.03,15.05,13.06,10.019,27.021,25]octacosa-3(15),4,13,16,21(25),22-hexaene-12-carboxylate has a molecular weight of 973.13 g/mol, XLogP of 10.17, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,19S,26S,27S)-26-amino-19-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-7-methyl-18,20-dioxo-14,22-bis(phenylmethoxy)-4-(trifluoromethoxy)-24-oxa-7,12,23-triazaheptacyclo[15.11.0.03,15.05,13.06,10.019,27.021,25]octacosa-3(15),4,13,16,21(25),22-hexaene-12-carboxylate is sourced from PubChem (CID 140709908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).