tert-butyl N-[4-(3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl)butyl]carbamate

C28H45N5O8S2 — CID 73174748

IUPACtert-butyl N-[4-(3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl)butyl]carbamate
SMILESCC(C)C1NC(=O)C2CSSCCC=CC(CC(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)N2)OC(=O)CNC1=O
InChIInChI=1S/C28H45N5O8S2/c1-17(2)23-26(38)30-15-22(35)40-18-10-7-9-13-42-43-16-20(25(37)33-23)32-24(36)19(31-21(34)14-18)11-6-8-12-29-27(39)41-28(3,4)5/h7,10,17-20,23H,6,8-9,11-16H2,1-5H3,(H,29,39)(H,30,38)(H,31,34)(H,32,36)(H,33,37)
InChIKeyLIYXGPVCRQXPIN-UHFFFAOYSA-N
MW643.83 g/mol
LogP1.56
Rot. Bonds6

About tert-butyl N-[4-(3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl)butyl]carbamate

tert-butyl N-[4-(3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl)butyl]carbamate (PubChem CID 73174748) has the molecular formula C28H45N5O8S2 and a molecular weight of 643.83 g/mol. Its IUPAC name is tert-butyl N-[4-(3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl)butyl]carbamate
PubChem CID73174748
Molecular FormulaC28H45N5O8S2
Molecular Weight643.83 g/mol
Exact Mass643.27
IUPAC Nametert-butyl N-[4-(3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl)butyl]carbamate
SMILESCC(C)C1NC(=O)C2CSSCCC=CC(CC(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)N2)OC(=O)CNC1=O
InChIInChI=1S/C28H45N5O8S2/c1-17(2)23-26(38)30-15-22(35)40-18-10-7-9-13-42-43-16-20(25(37)33-23)32-24(36)19(31-21(34)14-18)11-6-8-12-29-27(39)41-28(3,4)5/h7,10,17-20,23H,6,8-9,11-16H2,1-5H3,(H,29,39)(H,30,38)(H,31,34)(H,32,36)(H,33,37)
InChIKeyLIYXGPVCRQXPIN-UHFFFAOYSA-N
XLogP1.56
TPSA181.03 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.83
LogP ≤ 51.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-(3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl)butyl]carbamate with MolForge

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Related Compounds

(1S,7R,10S,16E,21R)-21-methyl-7-(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetraazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
CID 11963978
(e)-(1s,7r,10s,21r)-7,21-Diisopropyl-2-oxa-12,13-dithia-5,8,20,23-tetraaza-bicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentaone
CID 12001305
(1S,7R,10S,16E,21R)-7-(2-methylpropyl)-21-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
CID 71542606
(1S,10S,16E,21R)-21-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
CID 71542508
(1S,7R,10S,16E,21R)-7-methyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
CID 71542509
(1S,7S,10S,16E,21R)-7-(2-methylpropyl)-21-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
CID 71542607
(1S,7S,10S,16E,21R)-7-methyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
CID 90321326
(6R,9R,12R,16R)-9,12-dimethyl-6-(propan-2-yl)-16-[(1E)-4-sulfanylbut-1-en-1-yl]-1-oxa-4,7,10,13-tetraazacyclohexadecane-2,5,8,11,14-pentone
CID 23648186
S-[(E)-4-[(6R,9R,12R,16S)-9,12-dimethyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] ethanethioate
CID 23656767
(6R,9R,12R,16S)-9,12-dimethyl-6-propan-2-yl-16-[(E)-4-sulfanylbut-1-enyl]-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone
CID 23657268
S-[(E)-4-[(6R,9R,12R,16S)-9-ethyl-2,5,8,11,14-pentaoxo-6,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] ethanethioate
CID 122193363
S-[(E)-4-[(6R,9R,12R,16S)-9-methyl-2,5,8,11,14-pentaoxo-6,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] octanethioate
CID 122193364

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl)butyl]carbamate?
The IUPAC name of tert-butyl N-[4-(3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl)butyl]carbamate (CID 73174748) is tert-butyl N-[4-(3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl)butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl)butyl]carbamate is CC(C)C1NC(=O)C2CSSCCC=CC(CC(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)N2)OC(=O)CNC1=O.
What is the InChIKey of tert-butyl N-[4-(3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl)butyl]carbamate?
The InChIKey is LIYXGPVCRQXPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N5O8S2/c1-17(2)23-26(38)30-15-22(35)40-18-10-7-9-13-42-43-16-20(25(37)33-23)32-24(36)19(31-21(34)14-18)11-6-8-12-29-27(39)41-28(3,4)5/h7,10,17-20,23H,6,8-9,11-16H2,1-5H3,(H,29,39)(H,30,38)(H,31,34)(H,32,36)(H,33,37).
What are the key properties of tert-butyl N-[4-(3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl)butyl]carbamate?
tert-butyl N-[4-(3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl)butyl]carbamate has a molecular weight of 643.83 g/mol, XLogP of 1.56, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl)butyl]carbamate is sourced from PubChem (CID 73174748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).