tert-butyl N-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-6,24-bis(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-27-[3-(pyridine-2-carbonylamino)propyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propyl]carbamate

C71H103N13O13 — CID 10701653

IUPACtert-butyl N-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-6,24-bis(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-27-[3-(pyridine-2-carbonylamino)propyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propyl]carbamate
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=O)c2ccccn2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C71H103N13O13/c1-42(2)38-51-62(88)79-53(40-46-24-14-12-15-25-46)68(94)84-37-23-32-56(84)65(91)82-58(45(7)8)67(93)76-50(30-21-35-74-70(96)97-71(9,10)11)61(87)78-52(39-43(3)4)63(89)80-54(41-47-26-16-13-17-27-47)69(95)83-36-22-31-55(83)64(90)81-57(44(5)6)66(92)75-49(60(86)77-51)29-20-34-73-59(85)48-28-18-19-33-72-48/h12-19,24-28,33,42-45,49-58H,20-23,29-32,34-41H2,1-11H3,(H,73,85)(H,74,96)(H,75,92)(H,76,93)(H,77,86)(H,78,87)(H,79,88)(H,80,89)(H,81,90)(H,82,91)/t49-,50-,51-,52-,53+,54+,55-,56-,57-,58-/m0/s1
InChIKeyAKNXCYPOLHQOJJ-VFHFZBNWSA-N
MW1346.68 g/mol
LogP3.66
Rot. Bonds19

About tert-butyl N-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-6,24-bis(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-27-[3-(pyridine-2-carbonylamino)propyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propyl]carbamate

tert-butyl N-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-6,24-bis(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-27-[3-(pyridine-2-carbonylamino)propyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propyl]carbamate (PubChem CID 10701653) has the molecular formula C71H103N13O13 and a molecular weight of 1346.68 g/mol. Its IUPAC name is tert-butyl N-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-6,24-bis(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-27-[3-(pyridine-2-carbonylamino)propyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-6,24-bis(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-27-[3-(pyridine-2-carbonylamino)propyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propyl]carbamate
PubChem CID10701653
Molecular FormulaC71H103N13O13
Molecular Weight1346.68 g/mol
Exact Mass1345.78
IUPAC Nametert-butyl N-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-6,24-bis(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-27-[3-(pyridine-2-carbonylamino)propyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propyl]carbamate
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=O)c2ccccn2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C71H103N13O13/c1-42(2)38-51-62(88)79-53(40-46-24-14-12-15-25-46)68(94)84-37-23-32-56(84)65(91)82-58(45(7)8)67(93)76-50(30-21-35-74-70(96)97-71(9,10)11)61(87)78-52(39-43(3)4)63(89)80-54(41-47-26-16-13-17-27-47)69(95)83-36-22-31-55(83)64(90)81-57(44(5)6)66(92)75-49(60(86)77-51)29-20-34-73-59(85)48-28-18-19-33-72-48/h12-19,24-28,33,42-45,49-58H,20-23,29-32,34-41H2,1-11H3,(H,73,85)(H,74,96)(H,75,92)(H,76,93)(H,77,86)(H,78,87)(H,79,88)(H,80,89)(H,81,90)(H,82,91)/t49-,50-,51-,52-,53+,54+,55-,56-,57-,58-/m0/s1
InChIKeyAKNXCYPOLHQOJJ-VFHFZBNWSA-N
XLogP3.66
TPSA353.74 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001346.68
LogP ≤ 53.66
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-6,24-bis(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-27-[3-(pyridine-2-carbonylamino)propyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propyl]carbamate with MolForge

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Related Compounds

(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-9,27-bis[3-(methylamino)propyl]-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone
CID 10820218
benzyl N-[3-[(3R,6S,9S,12S,18R,21S,24S,27S)-3,18-dibenzyl-6,21-bis(2-methylpropyl)-2,5,8,11,17,20,23,26-octaoxo-24-[3-(phenylmethoxycarbonylamino)propyl]-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontan-9-yl]propyl]carbamate
CID 15699501
(3R,6S,9S,12R,15S)-9-(3-aminopropyl)-3-benzyl-6-(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
CID 10555082
(3R,6S,9S,12S,15S,18S,24R,27S,30S,33S,36S,39S,42S)-12,33-bis(3-aminopropyl)-3,24-dibenzyl-6,9,27,30,36-pentakis(2-methylpropyl)-15,39-di(propan-2-yl)-1,4,7,10,13,16,22,25,28,31,34,37,40-tridecazatricyclo[40.3.0.018,22]pentatetracontane-2,5,8,11,14,17,23,26,29,32,35,38,41-tridecone
CID 10351561
(3R,6S,9S,12S,15R,18S,24R,27S,30S,33S,36R,39S)-15,36-bis(4-aminobutyl)-9,30-bis(3-aminopropyl)-3,24-dibenzyl-6,27-bis(2-methylpropyl)-12,33-di(propan-2-yl)-1,4,7,10,13,16,22,25,28,31,34,37-dodecazatricyclo[37.3.0.018,22]dotetracontane-2,5,8,11,14,17,23,26,29,32,35,38-dodecone;tetrahydrobromide
CID 24778405
benzyl N-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-2,5,8,11,14,20,23,26,29,32-decaoxo-6,9,24,27,30-pentakis[3-(phenylmethoxycarbonylamino)propyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-12-yl]propyl]carbamate
CID 44542738
(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-27-(3-aminopropyl)-3,21-dibenzyl-9,10-dimethyl-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone
CID 72700968
(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-9,12,15,18,21-pentakis(3-aminopropyl)-3,24,27-tribenzyl-6-(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontane-2,5,8,11,14,17,20,23,26,29-decone
CID 164620298
2-[21-benzyl-15-(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-6,18-di(propan-2-yl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-3-yl]acetamide
CID 10417701
tert-butyl 2-[(3R,6R,9S,12R,15S)-6-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetate
CID 10770448
(3R,6S,9S,12S,15S,17R,21R,24S,27S,30S,33S)-17-amino-9,27-bis(3-aminopropyl)-3,21-dibenzyl-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone
CID 57396106
(3S,6S,9S,12S,15S,18S)-3,15-dibenzyl-9-[(2S)-butan-2-yl]-6,12-bis(2-methylpropyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 10240433

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-6,24-bis(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-27-[3-(pyridine-2-carbonylamino)propyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-6,24-bis(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-27-[3-(pyridine-2-carbonylamino)propyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propyl]carbamate (CID 10701653) is tert-butyl N-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-6,24-bis(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-27-[3-(pyridine-2-carbonylamino)propyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-6,24-bis(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-27-[3-(pyridine-2-carbonylamino)propyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-6,24-bis(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-27-[3-(pyridine-2-carbonylamino)propyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propyl]carbamate is CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=O)c2ccccn2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O.
What is the InChIKey of tert-butyl N-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-6,24-bis(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-27-[3-(pyridine-2-carbonylamino)propyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propyl]carbamate?
The InChIKey is AKNXCYPOLHQOJJ-VFHFZBNWSA-N. The full InChI is InChI=1S/C71H103N13O13/c1-42(2)38-51-62(88)79-53(40-46-24-14-12-15-25-46)68(94)84-37-23-32-56(84)65(91)82-58(45(7)8)67(93)76-50(30-21-35-74-70(96)97-71(9,10)11)61(87)78-52(39-43(3)4)63(89)80-54(41-47-26-16-13-17-27-47)69(95)83-36-22-31-55(83)64(90)81-57(44(5)6)66(92)75-49(60(86)77-51)29-20-34-73-59(85)48-28-18-19-33-72-48/h12-19,24-28,33,42-45,49-58H,20-23,29-32,34-41H2,1-11H3,(H,73,85)(H,74,96)(H,75,92)(H,76,93)(H,77,86)(H,78,87)(H,79,88)(H,80,89)(H,81,90)(H,82,91)/t49-,50-,51-,52-,53+,54+,55-,56-,57-,58-/m0/s1.
What are the key properties of tert-butyl N-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-6,24-bis(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-27-[3-(pyridine-2-carbonylamino)propyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propyl]carbamate?
tert-butyl N-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-6,24-bis(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-27-[3-(pyridine-2-carbonylamino)propyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propyl]carbamate has a molecular weight of 1346.68 g/mol, XLogP of 3.66, 19 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-6,24-bis(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-27-[3-(pyridine-2-carbonylamino)propyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propyl]carbamate is sourced from PubChem (CID 10701653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).