[(3aR,5S,7S,7aR)-7-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]piperidine-1-carboxylate

C25H40N4O8 — CID 143865052

IUPAC[(3aR,5S,7S,7aR)-7-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]piperidine-1-carboxylate
SMILESCC(C)(O)O[C@H]1C[C@@H](COC(=O)N2CCC(NCC(=O)N3CCC[C@H]3C#N)CC2)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C25H40N4O8/c1-24(2,32)35-19-12-18(34-22-21(19)36-25(3,4)37-22)15-33-23(31)28-10-7-16(8-11-28)27-14-20(30)29-9-5-6-17(29)13-26/h16-19,21-22,27,32H,5-12,14-15H2,1-4H3/t17-,18-,19-,21+,22+/m0/s1
InChIKeyMUDYRLUXXFAADF-TZWCSUAMSA-N
MW524.62 g/mol
LogP1.07
Rot. Bonds7

About [(3aR,5S,7S,7aR)-7-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]piperidine-1-carboxylate

[(3aR,5S,7S,7aR)-7-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]piperidine-1-carboxylate (PubChem CID 143865052) has the molecular formula C25H40N4O8 and a molecular weight of 524.62 g/mol. Its IUPAC name is [(3aR,5S,7S,7aR)-7-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Name[(3aR,5S,7S,7aR)-7-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]piperidine-1-carboxylate
PubChem CID143865052
Molecular FormulaC25H40N4O8
Molecular Weight524.62 g/mol
Exact Mass524.28
IUPAC Name[(3aR,5S,7S,7aR)-7-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]piperidine-1-carboxylate
SMILESCC(C)(O)O[C@H]1C[C@@H](COC(=O)N2CCC(NCC(=O)N3CCC[C@H]3C#N)CC2)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C25H40N4O8/c1-24(2,32)35-19-12-18(34-22-21(19)36-25(3,4)37-22)15-33-23(31)28-10-7-16(8-11-28)27-14-20(30)29-9-5-6-17(29)13-26/h16-19,21-22,27,32H,5-12,14-15H2,1-4H3/t17-,18-,19-,21+,22+/m0/s1
InChIKeyMUDYRLUXXFAADF-TZWCSUAMSA-N
XLogP1.07
TPSA142.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(3aR,5S,7S,7aR)-7-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

[(3aR,5R,6S,6aR)-5-[(4-aminopiperidin-1-yl)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylpropanoate;[(3aR,5R,6S,6aR)-5-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylpropanoate
CID 160526767
4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N,N-di(propan-2-yl)piperidine-1-carboxamide
CID 70020534
1-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexanecarbonyl]pyrrolidine-3-carboxamide
CID 10090880
methyl (3aR,6aS)-5-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 24999330
(2S)-1-[2-(spiro[3.5]nonan-7-ylamino)acetyl]pyrrolidine-2-carbonitrile
CID 69315297
1-[2-[[5-(diethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 141140317
4-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexanecarbonyl]piperazine-1-carboxamide
CID 10362981
(3aS,6aR)-5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 68627003
(3aS,6aR)-5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;hydrochloride
CID 68627002
(2S)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 10987927
4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-methyl-N-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl]cyclohexane-1-carboxamide
CID 66741991
1-[2-[(5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 123652810

Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,7S,7aR)-7-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]piperidine-1-carboxylate?
The IUPAC name of [(3aR,5S,7S,7aR)-7-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]piperidine-1-carboxylate (CID 143865052) is [(3aR,5S,7S,7aR)-7-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for [(3aR,5S,7S,7aR)-7-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]piperidine-1-carboxylate?
The canonical SMILES for [(3aR,5S,7S,7aR)-7-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]piperidine-1-carboxylate is CC(C)(O)O[C@H]1C[C@@H](COC(=O)N2CCC(NCC(=O)N3CCC[C@H]3C#N)CC2)O[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of [(3aR,5S,7S,7aR)-7-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]piperidine-1-carboxylate?
The InChIKey is MUDYRLUXXFAADF-TZWCSUAMSA-N. The full InChI is InChI=1S/C25H40N4O8/c1-24(2,32)35-19-12-18(34-22-21(19)36-25(3,4)37-22)15-33-23(31)28-10-7-16(8-11-28)27-14-20(30)29-9-5-6-17(29)13-26/h16-19,21-22,27,32H,5-12,14-15H2,1-4H3/t17-,18-,19-,21+,22+/m0/s1.
What are the key properties of [(3aR,5S,7S,7aR)-7-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]piperidine-1-carboxylate?
[(3aR,5S,7S,7aR)-7-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]piperidine-1-carboxylate has a molecular weight of 524.62 g/mol, XLogP of 1.07, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,7S,7aR)-7-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 143865052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).