[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

C43H67N5O11S — CID 174235976

IUPAC[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
SMILESCCCCCCN(CCc1ccc(OCCNC(=O)OCCSC23CC4C[C@H](C2)CC(N(CC(=O)N2CCC[C@H]2C#N)C(=O)O)(C4)C3)cc1)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C43H67N5O11S/c1-2-3-4-5-14-46(26-35(50)38(53)39(54)36(51)28-49)16-12-30-8-10-34(11-9-30)58-17-13-45-40(55)59-18-19-60-43-23-31-20-32(24-43)22-42(21-31,29-43)48(41(56)57)27-37(52)47-15-6-7-33(47)25-44/h8-11,31-33,35-36,38-39,49-51,53-54H,2-7,12-24,26-29H2,1H3,(H,45,55)(H,56,57)/t31-,32?,33-,35-,36+,38+,39+,42?,43?/m0/s1
InChIKeyJDQALXVLCYVBHI-OZJANDPBSA-N
MW862.10 g/mol
LogP2.97
Rot. Bonds25

About [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

[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 (PubChem CID 174235976) has the molecular formula C43H67N5O11S and a molecular weight of 862.10 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID174235976
Molecular FormulaC43H67N5O11S
Molecular Weight862.10 g/mol
Exact Mass861.46
IUPAC Name[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
SMILESCCCCCCN(CCc1ccc(OCCNC(=O)OCCSC23CC4C[C@H](C2)CC(N(CC(=O)N2CCC[C@H]2C#N)C(=O)O)(C4)C3)cc1)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C43H67N5O11S/c1-2-3-4-5-14-46(26-35(50)38(53)39(54)36(51)28-49)16-12-30-8-10-34(11-9-30)58-17-13-45-40(55)59-18-19-60-43-23-31-20-32(24-43)22-42(21-31,29-43)48(41(56)57)27-37(52)47-15-6-7-33(47)25-44/h8-11,31-33,35-36,38-39,49-51,53-54H,2-7,12-24,26-29H2,1H3,(H,45,55)(H,56,57)/t31-,32?,33-,35-,36+,38+,39+,42?,43?/m0/s1
InChIKeyJDQALXVLCYVBHI-OZJANDPBSA-N
XLogP2.97
TPSA236.59 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500862.10
LogP ≤ 52.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCCCN(CCc1ccc(OCCNC(=O)OCCSC23CC4C[C@H](C2)CC(N(CC(=O)N2CCC[C@H]2C#N)C(=O)O)(C4)C3)cc1)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [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?
The InChIKey is JDQALXVLCYVBHI-OZJANDPBSA-N. The full InChI is InChI=1S/C43H67N5O11S/c1-2-3-4-5-14-46(26-35(50)38(53)39(54)36(51)28-49)16-12-30-8-10-34(11-9-30)58-17-13-45-40(55)59-18-19-60-43-23-31-20-32(24-43)22-42(21-31,29-43)48(41(56)57)27-37(52)47-15-6-7-33(47)25-44/h8-11,31-33,35-36,38-39,49-51,53-54H,2-7,12-24,26-29H2,1H3,(H,45,55)(H,56,57)/t31-,32?,33-,35-,36+,38+,39+,42?,43?/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 862.10 g/mol, XLogP of 2.97, 25 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 174235976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).