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

C55H81N5O14 — CID 10843702

IUPACtert-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
SMILESCOCO[C@@H]1[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](Cc2ccc(OC)cc2)C(=O)O[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]2CCC[C@H](C(=O)O[C@H]1C(C)C)[C@@H]2OCc1ccccc1
InChIInChI=1S/C55H81N5O14/c1-32(2)28-41-50(63)60-27-17-22-42(60)51(64)59(10)43(29-36-23-25-38(69-12)26-24-36)53(66)72-35(6)44(58-54(67)74-55(7,8)9)49(62)56-40-21-16-20-39(47(40)70-30-37-18-14-13-15-19-37)52(65)73-45(33(3)4)46(71-31-68-11)34(5)48(61)57-41/h13-15,18-19,23-26,32-35,39-47H,16-17,20-22,27-31H2,1-12H3,(H,56,62)(H,57,61)(H,58,67)/t34-,35+,39-,40-,41-,42-,43-,44-,45-,46+,47-/m0/s1
InChIKeyHFPLCUCBILUIII-WMOGWZGISA-N
MW1036.27 g/mol
LogP5.49
Rot. Bonds13

About 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

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 (PubChem CID 10843702) has the molecular formula C55H81N5O14 and a molecular weight of 1036.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID10843702
Molecular FormulaC55H81N5O14
Molecular Weight1036.27 g/mol
Exact Mass1035.58
IUPAC Nametert-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
SMILESCOCO[C@@H]1[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](Cc2ccc(OC)cc2)C(=O)O[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]2CCC[C@H](C(=O)O[C@H]1C(C)C)[C@@H]2OCc1ccccc1
InChIInChI=1S/C55H81N5O14/c1-32(2)28-41-50(63)60-27-17-22-42(60)51(64)59(10)43(29-36-23-25-38(69-12)26-24-36)53(66)72-35(6)44(58-54(67)74-55(7,8)9)49(62)56-40-21-16-20-39(47(40)70-30-37-18-14-13-15-19-37)52(65)73-45(33(3)4)46(71-31-68-11)34(5)48(61)57-41/h13-15,18-19,23-26,32-35,39-47H,16-17,20-22,27-31H2,1-12H3,(H,56,62)(H,57,61)(H,58,67)/t34-,35+,39-,40-,41-,42-,43-,44-,45-,46+,47-/m0/s1
InChIKeyHFPLCUCBILUIII-WMOGWZGISA-N
XLogP5.49
TPSA226.67 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001036.27
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
N-[15-benzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,11,14,17,21,24,27-octaoxo-9-propan-2-yl-20-oxa-1,7,10,13,16,23,26-heptazatricyclo[26.3.0.03,7]hentriacontan-18-yl]acetamide
CID 162815573
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-[(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
(2R)-N-[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-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]-4-methyl-2-(methylamino)pentanamide;tert-butyl N-[(2S)-1-[[(2R)-1-[[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-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]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate;deuterio-[deuterio(methyl)-λ3-iodanyl]-iodophosphane;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 158707479
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
benzyl N-[(2S)-5-amino-1-[[(2R)-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]-methylamino]-1,5-dioxopentan-2-yl]carbamate
CID 135756325
N-[(3R,6S,9R,15S,18R,21S,24S,25R,28S)-21-benzyl-3-[(4-hydroxyphenyl)methyl]-4,25-dimethyl-6,18-bis(2-methylpropyl)-2,5,8,14,17,20,23,27-octaoxo-15-propan-2-yl-26-oxa-1,4,7,13,16,19,22-heptazatricyclo[26.3.0.09,13]hentriacontan-24-yl]acetamide
CID 162882378
N-[(3R,6R,9R,15S,16R,19R,22R)-6-[(2R)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-16,20-dimethyl-2,5,8,14,18,21-hexaoxo-3-propan-2-yl-17-oxa-1,4,7,13,20-pentazatricyclo[20.3.0.09,13]pentacosan-15-yl]acetamide
CID 95224265
[(2S)-1-[[1-[[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-16-oxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]azanium chloride
CID 91415780

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCO[C@@H]1[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](Cc2ccc(OC)cc2)C(=O)O[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]2CCC[C@H](C(=O)O[C@H]1C(C)C)[C@@H]2OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is HFPLCUCBILUIII-WMOGWZGISA-N. The full InChI is InChI=1S/C55H81N5O14/c1-32(2)28-41-50(63)60-27-17-22-42(60)51(64)59(10)43(29-36-23-25-38(69-12)26-24-36)53(66)72-35(6)44(58-54(67)74-55(7,8)9)49(62)56-40-21-16-20-39(47(40)70-30-37-18-14-13-15-19-37)52(65)73-45(33(3)4)46(71-31-68-11)34(5)48(61)57-41/h13-15,18-19,23-26,32-35,39-47H,16-17,20-22,27-31H2,1-12H3,(H,56,62)(H,57,61)(H,58,67)/t34-,35+,39-,40-,41-,42-,43-,44-,45-,46+,47-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1036.27 g/mol, XLogP of 5.49, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10843702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).