tert-butyl N-[(3S,6S,7S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-7-(methoxymethoxy)-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,10,15,19,22-hexaoxo-8-propan-2-yl-12-tri(propan-2-yl)silyloxy-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]carbamate

C58H99N5O14Si — CID 11766721

IUPACtert-butyl N-[(3S,6S,7S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-7-(methoxymethoxy)-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,10,15,19,22-hexaoxo-8-propan-2-yl-12-tri(propan-2-yl)silyloxy-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]carbamate
SMILESCC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)[C@H](OCOC)[C@H](C(C)C)OC(=O)C[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C58H99N5O14Si/c1-21-38(12)48-46(77-78(35(6)7,36(8)9)37(10)11)31-47(64)75-50(34(4)5)51(73-32-71-19)39(13)52(65)59-43(29-33(2)3)54(67)63-28-22-23-44(63)55(68)62(18)45(30-41-24-26-42(72-20)27-25-41)56(69)74-40(14)49(53(66)60-48)61-57(70)76-58(15,16)17/h24-27,33-40,43-46,48-51H,21-23,28-32H2,1-20H3,(H,59,65)(H,60,66)(H,61,70)/t38-,39-,40+,43-,44-,45-,46-,48+,49-,50-,51-/m0/s1
InChIKeyFSTPJHRQDMGRKU-GDTXZXKZSA-N
MW1118.54 g/mol
LogP8.10
Rot. Bonds17

About tert-butyl N-[(3S,6S,7S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-7-(methoxymethoxy)-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,10,15,19,22-hexaoxo-8-propan-2-yl-12-tri(propan-2-yl)silyloxy-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]carbamate

tert-butyl N-[(3S,6S,7S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-7-(methoxymethoxy)-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,10,15,19,22-hexaoxo-8-propan-2-yl-12-tri(propan-2-yl)silyloxy-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]carbamate (PubChem CID 11766721) has the molecular formula C58H99N5O14Si and a molecular weight of 1118.54 g/mol. Its IUPAC name is tert-butyl N-[(3S,6S,7S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-7-(methoxymethoxy)-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,10,15,19,22-hexaoxo-8-propan-2-yl-12-tri(propan-2-yl)silyloxy-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,6S,7S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-7-(methoxymethoxy)-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,10,15,19,22-hexaoxo-8-propan-2-yl-12-tri(propan-2-yl)silyloxy-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]carbamate
PubChem CID11766721
Molecular FormulaC58H99N5O14Si
Molecular Weight1118.54 g/mol
Exact Mass1117.70
IUPAC Nametert-butyl N-[(3S,6S,7S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-7-(methoxymethoxy)-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,10,15,19,22-hexaoxo-8-propan-2-yl-12-tri(propan-2-yl)silyloxy-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]carbamate
SMILESCC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)[C@H](OCOC)[C@H](C(C)C)OC(=O)C[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C58H99N5O14Si/c1-21-38(12)48-46(77-78(35(6)7,36(8)9)37(10)11)31-47(64)75-50(34(4)5)51(73-32-71-19)39(13)52(65)59-43(29-33(2)3)54(67)63-28-22-23-44(63)55(68)62(18)45(30-41-24-26-42(72-20)27-25-41)56(69)74-40(14)49(53(66)60-48)61-57(70)76-58(15,16)17/h24-27,33-40,43-46,48-51H,21-23,28-32H2,1-20H3,(H,59,65)(H,60,66)(H,61,70)/t38-,39-,40+,43-,44-,45-,46-,48+,49-,50-,51-/m0/s1
InChIKeyFSTPJHRQDMGRKU-GDTXZXKZSA-N
XLogP8.10
TPSA226.67 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001118.54
LogP ≤ 58.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl N-[(3S,6S,7S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-7-(methoxymethoxy)-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,10,15,19,22-hexaoxo-8-propan-2-yl-12-tri(propan-2-yl)silyloxy-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3S,10S,11R,14S,15R,18S,21S)-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6,11-di(propan-2-yl)-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]carbamate
CID 177458829
tert-butyl N-[(1S,4S,5R,8S,11S,17S,20S,21R,22S,25S,29S)-21-(methoxymethoxy)-8-[(4-methoxyphenyl)methyl]-5,9,20-trimethyl-17-(2-methylpropyl)-3,7,10,16,19,24-hexaoxo-29-phenylmethoxy-22-propan-2-yl-6,23-dioxa-2,9,15,18-tetrazatricyclo[23.3.1.011,15]nonacosan-4-yl]carbamate
CID 10843702
N-[(3S,6S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]acetamide
CID 10795679
1,1,1,3,3,3-hexafluoropropan-2-yl N-[(3S,6S,8S,12S,13R,16R,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]carbamate
CID 15970390
N-[(3S,6S,8S,12S,13R,16R,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]-3-oxobutanamide
CID 15969210
[(3S,6S,8S,12S,13S,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-16-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-12-yl] acetate
CID 10533970
propan-2-yl 4-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-2,2,3,3-tetrafluoro-4-oxobutanoate
CID 135746438
(2R)-N-[(3S,6S,8S,12S,13R,16S,17R,20S,23R)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]-4-methyl-2-(methylamino)pentanamide
CID 162987053
(3S,6S,10S,11S,14S,15R,18S)-14-amino-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosane-2,5,8,13,17,20-hexone
CID 11158519
tert-butyl N-[(3S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-6,6,15,19-tetramethyl-3-(2-methylpropyl)-5,8,13,17,20-pentaoxo-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]carbamate
CID 168752850
N-[(2R)-1-[[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-18-[(4-methoxyphenyl)methyl]-10,15,19-trimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-benzothiophene-2-carboxamide
CID 168752853
tert-butyl 7-[1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate
CID 135746243

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,6S,7S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-7-(methoxymethoxy)-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,10,15,19,22-hexaoxo-8-propan-2-yl-12-tri(propan-2-yl)silyloxy-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,6S,7S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-7-(methoxymethoxy)-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,10,15,19,22-hexaoxo-8-propan-2-yl-12-tri(propan-2-yl)silyloxy-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]carbamate (CID 11766721) is tert-butyl N-[(3S,6S,7S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-7-(methoxymethoxy)-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,10,15,19,22-hexaoxo-8-propan-2-yl-12-tri(propan-2-yl)silyloxy-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,6S,7S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-7-(methoxymethoxy)-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,10,15,19,22-hexaoxo-8-propan-2-yl-12-tri(propan-2-yl)silyloxy-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,6S,7S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-7-(methoxymethoxy)-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,10,15,19,22-hexaoxo-8-propan-2-yl-12-tri(propan-2-yl)silyloxy-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]carbamate is CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)[C@H](OCOC)[C@H](C(C)C)OC(=O)C[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[(3S,6S,7S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-7-(methoxymethoxy)-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,10,15,19,22-hexaoxo-8-propan-2-yl-12-tri(propan-2-yl)silyloxy-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]carbamate?
The InChIKey is FSTPJHRQDMGRKU-GDTXZXKZSA-N. The full InChI is InChI=1S/C58H99N5O14Si/c1-21-38(12)48-46(77-78(35(6)7,36(8)9)37(10)11)31-47(64)75-50(34(4)5)51(73-32-71-19)39(13)52(65)59-43(29-33(2)3)54(67)63-28-22-23-44(63)55(68)62(18)45(30-41-24-26-42(72-20)27-25-41)56(69)74-40(14)49(53(66)60-48)61-57(70)76-58(15,16)17/h24-27,33-40,43-46,48-51H,21-23,28-32H2,1-20H3,(H,59,65)(H,60,66)(H,61,70)/t38-,39-,40+,43-,44-,45-,46-,48+,49-,50-,51-/m0/s1.
What are the key properties of tert-butyl N-[(3S,6S,7S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-7-(methoxymethoxy)-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,10,15,19,22-hexaoxo-8-propan-2-yl-12-tri(propan-2-yl)silyloxy-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]carbamate?
tert-butyl N-[(3S,6S,7S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-7-(methoxymethoxy)-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,10,15,19,22-hexaoxo-8-propan-2-yl-12-tri(propan-2-yl)silyloxy-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]carbamate has a molecular weight of 1118.54 g/mol, XLogP of 8.10, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,6S,7S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-7-(methoxymethoxy)-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,10,15,19,22-hexaoxo-8-propan-2-yl-12-tri(propan-2-yl)silyloxy-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]carbamate is sourced from PubChem (CID 11766721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).