[(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] N-cyclohexylcarbamate

C24H36N4O3 — CID 10993665

IUPAC[(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] N-cyclohexylcarbamate
SMILESN#C[C@@H]1CCCN1C(=O)CNC12C[C@H]3C[C@@H](C1)CC(OC(=O)NC1CCCCC1)(C3)C2
InChIInChI=1S/C24H36N4O3/c25-14-20-7-4-8-28(20)21(29)15-26-23-10-17-9-18(11-23)13-24(12-17,16-23)31-22(30)27-19-5-2-1-3-6-19/h17-20,26H,1-13,15-16H2,(H,27,30)/t17-,18+,20-,23?,24?/m0/s1
InChIKeyXYDIMJKWPZRNMO-AZKMQKPASA-N
MW428.58 g/mol
LogP3.24
Rot. Bonds5

About [(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] N-cyclohexylcarbamate

[(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] N-cyclohexylcarbamate (PubChem CID 10993665) has the molecular formula C24H36N4O3 and a molecular weight of 428.58 g/mol. Its IUPAC name is [(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] N-cyclohexylcarbamate.

Molecular Properties

Compound Name[(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] N-cyclohexylcarbamate
PubChem CID10993665
Molecular FormulaC24H36N4O3
Molecular Weight428.58 g/mol
Exact Mass428.28
IUPAC Name[(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] N-cyclohexylcarbamate
SMILESN#C[C@@H]1CCCN1C(=O)CNC12C[C@H]3C[C@@H](C1)CC(OC(=O)NC1CCCCC1)(C3)C2
InChIInChI=1S/C24H36N4O3/c25-14-20-7-4-8-28(20)21(29)15-26-23-10-17-9-18(11-23)13-24(12-17,16-23)31-22(30)27-19-5-2-1-3-6-19/h17-20,26H,1-13,15-16H2,(H,27,30)/t17-,18+,20-,23?,24?/m0/s1
InChIKeyXYDIMJKWPZRNMO-AZKMQKPASA-N
XLogP3.24
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] N-cyclohexylcarbamate?
The IUPAC name of [(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] N-cyclohexylcarbamate (CID 10993665) is [(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] N-cyclohexylcarbamate.
What is the SMILES notation for [(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] N-cyclohexylcarbamate?
The canonical SMILES for [(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] N-cyclohexylcarbamate is N#C[C@@H]1CCCN1C(=O)CNC12C[C@H]3C[C@@H](C1)CC(OC(=O)NC1CCCCC1)(C3)C2.
What is the InChIKey of [(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] N-cyclohexylcarbamate?
The InChIKey is XYDIMJKWPZRNMO-AZKMQKPASA-N. The full InChI is InChI=1S/C24H36N4O3/c25-14-20-7-4-8-28(20)21(29)15-26-23-10-17-9-18(11-23)13-24(12-17,16-23)31-22(30)27-19-5-2-1-3-6-19/h17-20,26H,1-13,15-16H2,(H,27,30)/t17-,18+,20-,23?,24?/m0/s1.
What are the key properties of [(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] N-cyclohexylcarbamate?
[(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] N-cyclohexylcarbamate has a molecular weight of 428.58 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] N-cyclohexylcarbamate is sourced from PubChem (CID 10993665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).