tert-butyl (1S,4R,7R,8S,9R)-7,8-diacetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carboxylate

C43H56N4O11Si — CID 71605457

IUPACtert-butyl (1S,4R,7R,8S,9R)-7,8-diacetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carboxylate
SMILESCC(=O)O[C@H]1[C@]2(c3cn(C(=O)OC(C)(C)C)c4ccccc34)c3ccccc3N(C(=O)OC(C)(C)C)[C@@H]2N2C(=O)[C@@](C)(O[Si](C)(C)C(C)(C)C)N(C)C(=O)[C@]12OC(C)=O
InChIInChI=1S/C43H56N4O11Si/c1-25(48)54-32-42(29-24-45(36(52)56-38(3,4)5)30-22-18-16-20-27(29)30)28-21-17-19-23-31(28)46(37(53)57-39(6,7)8)33(42)47-34(50)41(12,58-59(14,15)40(9,10)11)44(13)35(51)43(32,47)55-26(2)49/h16-24,32-33H,1-15H3/t32-,33+,41+,42+,43+/m0/s1
InChIKeyOWTNWUNNGQTGFV-MQBRMLETSA-N
MW833.02 g/mol
LogP7.04
Rot. Bonds5

About tert-butyl (1S,4R,7R,8S,9R)-7,8-diacetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carboxylate

tert-butyl (1S,4R,7R,8S,9R)-7,8-diacetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carboxylate (PubChem CID 71605457) has the molecular formula C43H56N4O11Si and a molecular weight of 833.02 g/mol. Its IUPAC name is tert-butyl (1S,4R,7R,8S,9R)-7,8-diacetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4R,7R,8S,9R)-7,8-diacetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carboxylate
PubChem CID71605457
Molecular FormulaC43H56N4O11Si
Molecular Weight833.02 g/mol
Exact Mass832.37
IUPAC Nametert-butyl (1S,4R,7R,8S,9R)-7,8-diacetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carboxylate
SMILESCC(=O)O[C@H]1[C@]2(c3cn(C(=O)OC(C)(C)C)c4ccccc34)c3ccccc3N(C(=O)OC(C)(C)C)[C@@H]2N2C(=O)[C@@](C)(O[Si](C)(C)C(C)(C)C)N(C)C(=O)[C@]12OC(C)=O
InChIInChI=1S/C43H56N4O11Si/c1-25(48)54-32-42(29-24-45(36(52)56-38(3,4)5)30-22-18-16-20-27(29)30)28-21-17-19-23-31(28)46(37(53)57-39(6,7)8)33(42)47-34(50)41(12,58-59(14,15)40(9,10)11)44(13)35(51)43(32,47)55-26(2)49/h16-24,32-33H,1-15H3/t32-,33+,41+,42+,43+/m0/s1
InChIKeyOWTNWUNNGQTGFV-MQBRMLETSA-N
XLogP7.04
TPSA163.22 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.02
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl (1S,4R,7R,8S,9R)-7,8-diacetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (1S,4S,7R,8S,9R)-4-acetyloxy-7,8-dihydroxy-5-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carboxylate
CID 71600998
tert-butyl 3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)indole-1-carboxylate
CID 165124460
tert-butyl 3-acetylindole-1-carboxylate
CID 14593498
tert-butyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-oxo-4-phenylazetidine-1-carboxylate
CID 101218621
tert-butyl 3-[(1S,4S,7R,9S)-16-(benzenesulfonyl)-4,5,7-trimethyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]indole-1-carboxylate
CID 161488366
tert-butyl 3-(2-hydroxy-2-methyl-3-oxobutanoyl)indole-1-carboxylate
CID 135064765
tert-butyl 3-formylindole-1-carboxylate
CID 2764519
CID 163971727
CID 163971727
tert-butyl 3-[[(3R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]methyl]indole-1-carboxylate
CID 10554862
tert-butyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]indole-1-carboxylate
CID 56969706
tert-butyl (4S)-2,2-dimethyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-1,3-oxazolidine-3-carboxylate
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tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4R,7R,8S,9R)-7,8-diacetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carboxylate?
The IUPAC name of tert-butyl (1S,4R,7R,8S,9R)-7,8-diacetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carboxylate (CID 71605457) is tert-butyl (1S,4R,7R,8S,9R)-7,8-diacetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carboxylate.
What is the SMILES notation for tert-butyl (1S,4R,7R,8S,9R)-7,8-diacetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carboxylate?
The canonical SMILES for tert-butyl (1S,4R,7R,8S,9R)-7,8-diacetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carboxylate is CC(=O)O[C@H]1[C@]2(c3cn(C(=O)OC(C)(C)C)c4ccccc34)c3ccccc3N(C(=O)OC(C)(C)C)[C@@H]2N2C(=O)[C@@](C)(O[Si](C)(C)C(C)(C)C)N(C)C(=O)[C@]12OC(C)=O.
What is the InChIKey of tert-butyl (1S,4R,7R,8S,9R)-7,8-diacetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carboxylate?
The InChIKey is OWTNWUNNGQTGFV-MQBRMLETSA-N. The full InChI is InChI=1S/C43H56N4O11Si/c1-25(48)54-32-42(29-24-45(36(52)56-38(3,4)5)30-22-18-16-20-27(29)30)28-21-17-19-23-31(28)46(37(53)57-39(6,7)8)33(42)47-34(50)41(12,58-59(14,15)40(9,10)11)44(13)35(51)43(32,47)55-26(2)49/h16-24,32-33H,1-15H3/t32-,33+,41+,42+,43+/m0/s1.
What are the key properties of tert-butyl (1S,4R,7R,8S,9R)-7,8-diacetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carboxylate?
tert-butyl (1S,4R,7R,8S,9R)-7,8-diacetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carboxylate has a molecular weight of 833.02 g/mol, XLogP of 7.04, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4R,7R,8S,9R)-7,8-diacetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carboxylate is sourced from PubChem (CID 71605457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).