[(2S)-1-[[(3aS,4R,6aR)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid

C26H40FN3O3 — CID 66590248

IUPAC[(2S)-1-[[(3aS,4R,6aR)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid
SMILESCC(C[C@@H](C(=O)N[C@@H]1CC[C@H]2CN(Cc3ccc(F)cc3)C[C@H]21)N(C)C(=O)O)CC(C)(C)C
InChIInChI=1S/C26H40FN3O3/c1-17(13-26(2,3)4)12-23(29(5)25(32)33)24(31)28-22-11-8-19-15-30(16-21(19)22)14-18-6-9-20(27)10-7-18/h6-7,9-10,17,19,21-23H,8,11-16H2,1-5H3,(H,28,31)(H,32,33)/t17?,19-,21+,22+,23-/m0/s1
InChIKeyGUBGKSBJSIPZAB-KQDUUORCSA-N
MW461.62 g/mol
LogP4.59
Rot. Bonds8

About [(2S)-1-[[(3aS,4R,6aR)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid

[(2S)-1-[[(3aS,4R,6aR)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid (PubChem CID 66590248) has the molecular formula C26H40FN3O3 and a molecular weight of 461.62 g/mol. Its IUPAC name is [(2S)-1-[[(3aS,4R,6aR)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[(3aS,4R,6aR)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid
PubChem CID66590248
Molecular FormulaC26H40FN3O3
Molecular Weight461.62 g/mol
Exact Mass461.31
IUPAC Name[(2S)-1-[[(3aS,4R,6aR)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid
SMILESCC(C[C@@H](C(=O)N[C@@H]1CC[C@H]2CN(Cc3ccc(F)cc3)C[C@H]21)N(C)C(=O)O)CC(C)(C)C
InChIInChI=1S/C26H40FN3O3/c1-17(13-26(2,3)4)12-23(29(5)25(32)33)24(31)28-22-11-8-19-15-30(16-21(19)22)14-18-6-9-20(27)10-7-18/h6-7,9-10,17,19,21-23H,8,11-16H2,1-5H3,(H,28,31)(H,32,33)/t17?,19-,21+,22+,23-/m0/s1
InChIKeyGUBGKSBJSIPZAB-KQDUUORCSA-N
XLogP4.59
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.62
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(2S)-1-[[(3aS,4R,6aR)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3aS,4R,6aR)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid?
The IUPAC name of [(2S)-1-[[(3aS,4R,6aR)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid (CID 66590248) is [(2S)-1-[[(3aS,4R,6aR)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid.
What is the SMILES notation for [(2S)-1-[[(3aS,4R,6aR)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid?
The canonical SMILES for [(2S)-1-[[(3aS,4R,6aR)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid is CC(C[C@@H](C(=O)N[C@@H]1CC[C@H]2CN(Cc3ccc(F)cc3)C[C@H]21)N(C)C(=O)O)CC(C)(C)C.
What is the InChIKey of [(2S)-1-[[(3aS,4R,6aR)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid?
The InChIKey is GUBGKSBJSIPZAB-KQDUUORCSA-N. The full InChI is InChI=1S/C26H40FN3O3/c1-17(13-26(2,3)4)12-23(29(5)25(32)33)24(31)28-22-11-8-19-15-30(16-21(19)22)14-18-6-9-20(27)10-7-18/h6-7,9-10,17,19,21-23H,8,11-16H2,1-5H3,(H,28,31)(H,32,33)/t17?,19-,21+,22+,23-/m0/s1.
What are the key properties of [(2S)-1-[[(3aS,4R,6aR)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid?
[(2S)-1-[[(3aS,4R,6aR)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid has a molecular weight of 461.62 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(3aS,4R,6aR)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 66590248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).