tert-butyl N-[4-[(1S,4S,7R,10S,13S)-4-[(2S)-butan-2-yl]-7-(2-methylpropyl)-3,6,9,12,18-pentaoxo-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecan-10-yl]butyl]carbamate

C29H50N6O7S2 — CID 134147375

IUPACtert-butyl N-[4-[(1S,4S,7R,10S,13S)-4-[(2S)-butan-2-yl]-7-(2-methylpropyl)-3,6,9,12,18-pentaoxo-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecan-10-yl]butyl]carbamate
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H]2CSSC[C@@H](NC1=O)C(=O)N2
InChIInChI=1S/C29H50N6O7S2/c1-8-17(4)22-27(40)34-21-15-44-43-14-20(33-26(21)39)25(38)31-18(11-9-10-12-30-28(41)42-29(5,6)7)23(36)32-19(13-16(2)3)24(37)35-22/h16-22H,8-15H2,1-7H3,(H,30,41)(H,31,38)(H,32,36)(H,33,39)(H,34,40)(H,35,37)/t17-,18-,19+,20+,21+,22-/m0/s1
InChIKeyAAUXIBUOBILLQV-IBJQYKMBSA-N
MW658.89 g/mol
LogP1.61
Rot. Bonds9

About tert-butyl N-[4-[(1S,4S,7R,10S,13S)-4-[(2S)-butan-2-yl]-7-(2-methylpropyl)-3,6,9,12,18-pentaoxo-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecan-10-yl]butyl]carbamate

tert-butyl N-[4-[(1S,4S,7R,10S,13S)-4-[(2S)-butan-2-yl]-7-(2-methylpropyl)-3,6,9,12,18-pentaoxo-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecan-10-yl]butyl]carbamate (PubChem CID 134147375) has the molecular formula C29H50N6O7S2 and a molecular weight of 658.89 g/mol. Its IUPAC name is tert-butyl N-[4-[(1S,4S,7R,10S,13S)-4-[(2S)-butan-2-yl]-7-(2-methylpropyl)-3,6,9,12,18-pentaoxo-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecan-10-yl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(1S,4S,7R,10S,13S)-4-[(2S)-butan-2-yl]-7-(2-methylpropyl)-3,6,9,12,18-pentaoxo-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecan-10-yl]butyl]carbamate
PubChem CID134147375
Molecular FormulaC29H50N6O7S2
Molecular Weight658.89 g/mol
Exact Mass658.32
IUPAC Nametert-butyl N-[4-[(1S,4S,7R,10S,13S)-4-[(2S)-butan-2-yl]-7-(2-methylpropyl)-3,6,9,12,18-pentaoxo-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecan-10-yl]butyl]carbamate
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H]2CSSC[C@@H](NC1=O)C(=O)N2
InChIInChI=1S/C29H50N6O7S2/c1-8-17(4)22-27(40)34-21-15-44-43-14-20(33-26(21)39)25(38)31-18(11-9-10-12-30-28(41)42-29(5,6)7)23(36)32-19(13-16(2)3)24(37)35-22/h16-22H,8-15H2,1-7H3,(H,30,41)(H,31,38)(H,32,36)(H,33,39)(H,34,40)(H,35,37)/t17-,18-,19+,20+,21+,22-/m0/s1
InChIKeyAAUXIBUOBILLQV-IBJQYKMBSA-N
XLogP1.61
TPSA183.83 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.89
LogP ≤ 51.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[(1S,4S,7R,10S,13S)-4-[(2S)-butan-2-yl]-7-(2-methylpropyl)-3,6,9,12,18-pentaoxo-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecan-10-yl]butyl]carbamate with MolForge

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Related Compounds

4-(2-methylpropyl)-7,10-di(propan-2-yl)-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone
CID 162885647
(3S,6S)-3-butan-2-yl-6-(2-methylpropyl)piperazine-2,5-dione
CID 15226952
(3S,6R,9S,12S,15R,18S)-3,6,12-tris[(2S)-butan-2-yl]-9,15,18-tris(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 146035611
tert-butyl N-[3-[(1R,5S,8S,11S,15S,16R,17S,18R,22S,25S,28S,32S,33R,34S)-16,17,33,34-tetrahydroxy-25-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5,22-bis(2-methylpropyl)-4,7,10,13,21,24,27,30-octaoxo-11,28-di(propan-2-yl)-35,36-dioxa-3,6,9,12,20,23,26,29-octazatricyclo[30.2.1.115,18]hexatriacontan-8-yl]propyl]carbamate
CID 11446201
benzyl N-[4-[(2S,5S,8S,11S,14S)-11-benzyl-8,14-bis(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate
CID 24778040
(12S,15S)-15-butan-2-yl-12-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-7-(2-methylpropoxycarbonyl)-11,14,17-trioxo-2,10,13,16-tetrazatricyclo[16.4.0.04,9]docosa-1(18),4(9),5,7,19,21-hexaene-20-carboxylic acid
CID 137457111
2-[(2S,5S,8S,11S,14S,17S)-14,17-bis(4-aminobutyl)-5-[(2S)-butan-2-yl]-8,11-bis(carboxymethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetic acid
CID 11158368
2-[(1R,4R,7S,10S,13S,19S,22S,25S,28S,31S,34R,43S,46S,49S,55S,58S,64S)-4,10-bis(4-aminobutyl)-34,64-dibenzyl-22-[(2S)-butan-2-yl]-19,25,28,49-tetrakis(3-carbamimidamidopropyl)-43-[(4-hydroxyphenyl)methyl]-7,31-bis(2-methylpropyl)-3,6,9,12,18,21,24,27,30,33,36,39,42,45,48,51,54,57,63,66-icosaoxo-68,69-dithia-2,5,8,11,17,20,23,26,29,32,35,38,41,44,47,50,53,56,62,65-icosazatetracyclo[44.20.4.013,17.058,62]heptacontan-55-yl]acetic acid
CID 166630789
(3S,6R)-3-(2-methylpropyl)-6-pentylpiperazine-2,5-dione
CID 157372479
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
benzyl N-[4-[(2S,5S,8R,11S,14S)-8,11-dibenzyl-7-methyl-14-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate
CID 24777044
(4R,7S,10S,13S,16S,19S,22S,25S,28R)-28-amino-7-[(2S)-butan-2-yl]-13,19-bis[3-(diaminomethylideneamino)propyl]-10-(hydroxymethyl)-22,25-bis(2-methylpropyl)-16-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(1S,4S,7R,10S,13S)-4-[(2S)-butan-2-yl]-7-(2-methylpropyl)-3,6,9,12,18-pentaoxo-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecan-10-yl]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(1S,4S,7R,10S,13S)-4-[(2S)-butan-2-yl]-7-(2-methylpropyl)-3,6,9,12,18-pentaoxo-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecan-10-yl]butyl]carbamate (CID 134147375) is tert-butyl N-[4-[(1S,4S,7R,10S,13S)-4-[(2S)-butan-2-yl]-7-(2-methylpropyl)-3,6,9,12,18-pentaoxo-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecan-10-yl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(1S,4S,7R,10S,13S)-4-[(2S)-butan-2-yl]-7-(2-methylpropyl)-3,6,9,12,18-pentaoxo-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecan-10-yl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(1S,4S,7R,10S,13S)-4-[(2S)-butan-2-yl]-7-(2-methylpropyl)-3,6,9,12,18-pentaoxo-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecan-10-yl]butyl]carbamate is CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H]2CSSC[C@@H](NC1=O)C(=O)N2.
What is the InChIKey of tert-butyl N-[4-[(1S,4S,7R,10S,13S)-4-[(2S)-butan-2-yl]-7-(2-methylpropyl)-3,6,9,12,18-pentaoxo-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecan-10-yl]butyl]carbamate?
The InChIKey is AAUXIBUOBILLQV-IBJQYKMBSA-N. The full InChI is InChI=1S/C29H50N6O7S2/c1-8-17(4)22-27(40)34-21-15-44-43-14-20(33-26(21)39)25(38)31-18(11-9-10-12-30-28(41)42-29(5,6)7)23(36)32-19(13-16(2)3)24(37)35-22/h16-22H,8-15H2,1-7H3,(H,30,41)(H,31,38)(H,32,36)(H,33,39)(H,34,40)(H,35,37)/t17-,18-,19+,20+,21+,22-/m0/s1.
What are the key properties of tert-butyl N-[4-[(1S,4S,7R,10S,13S)-4-[(2S)-butan-2-yl]-7-(2-methylpropyl)-3,6,9,12,18-pentaoxo-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecan-10-yl]butyl]carbamate?
tert-butyl N-[4-[(1S,4S,7R,10S,13S)-4-[(2S)-butan-2-yl]-7-(2-methylpropyl)-3,6,9,12,18-pentaoxo-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecan-10-yl]butyl]carbamate has a molecular weight of 658.89 g/mol, XLogP of 1.61, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(1S,4S,7R,10S,13S)-4-[(2S)-butan-2-yl]-7-(2-methylpropyl)-3,6,9,12,18-pentaoxo-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecan-10-yl]butyl]carbamate is sourced from PubChem (CID 134147375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).