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

C22H34N4O3 — CID 11069462

IUPAC[(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC12C[C@@H]3C[C@@H](CC(NCC(=O)N4CCC[C@H]4C#N)(C3)C1)C2
InChIInChI=1S/C22H34N4O3/c1-20(2,3)25-19(28)29-22-10-15-7-16(11-22)9-21(8-15,14-22)24-13-18(27)26-6-4-5-17(26)12-23/h15-17,24H,4-11,13-14H2,1-3H3,(H,25,28)/t15-,16+,17-,21?,22?/m0/s1
InChIKeySUVQBYJBBFPFKJ-DFWYUHNSSA-N
MW402.54 g/mol
LogP2.71
Rot. Bonds4

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

[(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] N-tert-butylcarbamate (PubChem CID 11069462) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is [(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] N-tert-butylcarbamate
PubChem CID11069462
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Name[(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC12C[C@@H]3C[C@@H](CC(NCC(=O)N4CCC[C@H]4C#N)(C3)C1)C2
InChIInChI=1S/C22H34N4O3/c1-20(2,3)25-19(28)29-22-10-15-7-16(11-22)9-21(8-15,14-22)24-13-18(27)26-6-4-5-17(26)12-23/h15-17,24H,4-11,13-14H2,1-3H3,(H,25,28)/t15-,16+,17-,21?,22?/m0/s1
InChIKeySUVQBYJBBFPFKJ-DFWYUHNSSA-N
XLogP2.71
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 52.71
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-tert-butylcarbamate?
The IUPAC name of [(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] N-tert-butylcarbamate (CID 11069462) is [(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] N-tert-butylcarbamate.
What is the SMILES notation for [(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] N-tert-butylcarbamate?
The canonical SMILES for [(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC12C[C@@H]3C[C@@H](CC(NCC(=O)N4CCC[C@H]4C#N)(C3)C1)C2.
What is the InChIKey of [(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] N-tert-butylcarbamate?
The InChIKey is SUVQBYJBBFPFKJ-DFWYUHNSSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-20(2,3)25-19(28)29-22-10-15-7-16(11-22)9-21(8-15,14-22)24-13-18(27)26-6-4-5-17(26)12-23/h15-17,24H,4-11,13-14H2,1-3H3,(H,25,28)/t15-,16+,17-,21?,22?/m0/s1.
What are the key properties of [(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] N-tert-butylcarbamate?
[(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl] N-tert-butylcarbamate has a molecular weight of 402.54 g/mol, XLogP of 2.71, 4 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-tert-butylcarbamate is sourced from PubChem (CID 11069462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).