2-[4-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]phenoxy]ethyl N-[2-[[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]sulfanyl]ethyl]carbamate

C42H67N5O9S — CID 169223900

IUPAC2-[4-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]phenoxy]ethyl N-[2-[[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]sulfanyl]ethyl]carbamate
SMILESCCCCCCN(CCc1ccc(OCCOC(=O)NCCSC23CC4CC(CC(NCC(=O)N5CCC[C@H]5C#N)(C4)C2)C3)cc1)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C42H67N5O9S/c1-2-3-4-5-14-46(27-35(49)38(52)39(53)36(50)28-48)16-12-30-8-10-34(11-9-30)55-17-18-56-40(54)44-13-19-57-42-23-31-20-32(24-42)22-41(21-31,29-42)45-26-37(51)47-15-6-7-33(47)25-43/h8-11,31-33,35-36,38-39,45,48-50,52-53H,2-7,12-24,26-29H2,1H3,(H,44,54)/t31?,32?,33-,35-,36+,38+,39+,41?,42?/m0/s1
InChIKeyDCKRBZYUYPYABS-LOVMMSQESA-N
MW818.09 g/mol
LogP2.58
Rot. Bonds25

About 2-[4-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]phenoxy]ethyl N-[2-[[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]sulfanyl]ethyl]carbamate

2-[4-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]phenoxy]ethyl N-[2-[[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]sulfanyl]ethyl]carbamate (PubChem CID 169223900) has the molecular formula C42H67N5O9S and a molecular weight of 818.09 g/mol. Its IUPAC name is 2-[4-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]phenoxy]ethyl N-[2-[[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]sulfanyl]ethyl]carbamate.

Molecular Properties

Compound Name2-[4-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]phenoxy]ethyl N-[2-[[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]sulfanyl]ethyl]carbamate
PubChem CID169223900
Molecular FormulaC42H67N5O9S
Molecular Weight818.09 g/mol
Exact Mass817.47
IUPAC Name2-[4-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]phenoxy]ethyl N-[2-[[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]sulfanyl]ethyl]carbamate
SMILESCCCCCCN(CCc1ccc(OCCOC(=O)NCCSC23CC4CC(CC(NCC(=O)N5CCC[C@H]5C#N)(C4)C2)C3)cc1)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C42H67N5O9S/c1-2-3-4-5-14-46(27-35(49)38(52)39(53)36(50)28-48)16-12-30-8-10-34(11-9-30)55-17-18-56-40(54)44-13-19-57-42-23-31-20-32(24-42)22-41(21-31,29-42)45-26-37(51)47-15-6-7-33(47)25-43/h8-11,31-33,35-36,38-39,45,48-50,52-53H,2-7,12-24,26-29H2,1H3,(H,44,54)/t31?,32?,33-,35-,36+,38+,39+,41?,42?/m0/s1
InChIKeyDCKRBZYUYPYABS-LOVMMSQESA-N
XLogP2.58
TPSA208.08 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.09
LogP ≤ 52.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]phenoxy]ethyl N-[2-[[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]sulfanyl]ethyl]carbamate with MolForge

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Related Compounds

2-[[(7S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]sulfanyl]ethyl N-[2-[4-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]phenoxy]ethyl]carbamate
CID 164595642
[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-[(7S)-3-[2-[2-[4-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]phenoxy]ethylcarbamoyloxy]ethylsulfanyl]-1-adamantyl]carbamic acid
CID 174235976
[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl] N-tert-butyl-N-[3-[2-[2-[4-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]phenoxy]ethylcarbamoyloxy]ethoxy]-1-adamantyl]carbamate
CID 169223826
tert-butyl N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[(7S)-3-[2-[2-[4-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]phenoxy]ethylcarbamoyloxy]ethoxy]-1-adamantyl]carbamate
CID 171592413
(2S)-1-[2-[[(7S)-3-ethylsulfanyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 174235978
(2S)-1-[2-[(3-ethylsulfanyl-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 175972282
(2S)-1-[2-[[(7S)-3-[2-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 171592373
2-[2-[4-[2-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]ethyl]phenoxy]ethyl]isoindole-1,3-dione
CID 170338773
2-[2-[[(7S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]oxy]ethoxy]ethyl (4-nitrophenyl) carbonate
CID 175758201
2-cyano-1-[2-[[3-(sulfamoylamino)-1-adamantyl]amino]acetyl]pyrrolidine
CID 73004552
(2S)-1-[2-[[3-[(4-bromopyrimidin-2-yl)amino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 87450478
(2S)-2-cyano-1-[2-[[3-(dimethylsulfamoylamino)-1-adamantyl]amino]acetyl]pyrrolidine
CID 11517119

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]phenoxy]ethyl N-[2-[[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]sulfanyl]ethyl]carbamate?
The IUPAC name of 2-[4-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]phenoxy]ethyl N-[2-[[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]sulfanyl]ethyl]carbamate (CID 169223900) is 2-[4-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]phenoxy]ethyl N-[2-[[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]sulfanyl]ethyl]carbamate.
What is the SMILES notation for 2-[4-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]phenoxy]ethyl N-[2-[[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]sulfanyl]ethyl]carbamate?
The canonical SMILES for 2-[4-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]phenoxy]ethyl N-[2-[[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]sulfanyl]ethyl]carbamate is CCCCCCN(CCc1ccc(OCCOC(=O)NCCSC23CC4CC(CC(NCC(=O)N5CCC[C@H]5C#N)(C4)C2)C3)cc1)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 2-[4-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]phenoxy]ethyl N-[2-[[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]sulfanyl]ethyl]carbamate?
The InChIKey is DCKRBZYUYPYABS-LOVMMSQESA-N. The full InChI is InChI=1S/C42H67N5O9S/c1-2-3-4-5-14-46(27-35(49)38(52)39(53)36(50)28-48)16-12-30-8-10-34(11-9-30)55-17-18-56-40(54)44-13-19-57-42-23-31-20-32(24-42)22-41(21-31,29-42)45-26-37(51)47-15-6-7-33(47)25-43/h8-11,31-33,35-36,38-39,45,48-50,52-53H,2-7,12-24,26-29H2,1H3,(H,44,54)/t31?,32?,33-,35-,36+,38+,39+,41?,42?/m0/s1.
What are the key properties of 2-[4-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]phenoxy]ethyl N-[2-[[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]sulfanyl]ethyl]carbamate?
2-[4-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]phenoxy]ethyl N-[2-[[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]sulfanyl]ethyl]carbamate has a molecular weight of 818.09 g/mol, XLogP of 2.58, 25 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]phenoxy]ethyl N-[2-[[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]sulfanyl]ethyl]carbamate is sourced from PubChem (CID 169223900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).