ditert-butyl (2S)-2-[[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-6-propan-2-ylpiperazine-1,4-dicarboxylate

C43H68FN5O7 — CID 59914012

IUPACditert-butyl (2S)-2-[[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-6-propan-2-ylpiperazine-1,4-dicarboxylate
SMILESCC(C)C1CN(C(=O)OC(C)(C)C)C[C@@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C43H68FN5O7/c1-28(2)33-26-48(38(53)55-41(6,7)8)27-34(49(33)39(54)56-42(9,10)11)35(50)45-32(25-29-17-19-31(44)20-18-29)36(51)47-23-21-43(22-24-47,30-15-13-12-14-16-30)37(52)46-40(3,4)5/h17-20,28,30,32-34H,12-16,21-27H2,1-11H3,(H,45,50)(H,46,52)/t32-,33?,34+/m1/s1
InChIKeyMOEMGSZMMQSQKP-FVQYSQFWSA-N
MW786.04 g/mol
LogP6.84
Rot. Bonds8

About ditert-butyl (2S)-2-[[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-6-propan-2-ylpiperazine-1,4-dicarboxylate

ditert-butyl (2S)-2-[[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-6-propan-2-ylpiperazine-1,4-dicarboxylate (PubChem CID 59914012) has the molecular formula C43H68FN5O7 and a molecular weight of 786.04 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-6-propan-2-ylpiperazine-1,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S)-2-[[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-6-propan-2-ylpiperazine-1,4-dicarboxylate
PubChem CID59914012
Molecular FormulaC43H68FN5O7
Molecular Weight786.04 g/mol
Exact Mass785.51
IUPAC Nameditert-butyl (2S)-2-[[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-6-propan-2-ylpiperazine-1,4-dicarboxylate
SMILESCC(C)C1CN(C(=O)OC(C)(C)C)C[C@@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C43H68FN5O7/c1-28(2)33-26-48(38(53)55-41(6,7)8)27-34(49(33)39(54)56-42(9,10)11)35(50)45-32(25-29-17-19-31(44)20-18-29)36(51)47-23-21-43(22-24-47,30-15-13-12-14-16-30)37(52)46-40(3,4)5/h17-20,28,30,32-34H,12-16,21-27H2,1-11H3,(H,45,50)(H,46,52)/t32-,33?,34+/m1/s1
InChIKeyMOEMGSZMMQSQKP-FVQYSQFWSA-N
XLogP6.84
TPSA137.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.04
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ditert-butyl (2S)-2-[[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-6-propan-2-ylpiperazine-1,4-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-6-propan-2-ylpiperazine-1,4-dicarboxylate?
The IUPAC name of ditert-butyl (2S)-2-[[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-6-propan-2-ylpiperazine-1,4-dicarboxylate (CID 59914012) is ditert-butyl (2S)-2-[[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-6-propan-2-ylpiperazine-1,4-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S)-2-[[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-6-propan-2-ylpiperazine-1,4-dicarboxylate?
The canonical SMILES for ditert-butyl (2S)-2-[[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-6-propan-2-ylpiperazine-1,4-dicarboxylate is CC(C)C1CN(C(=O)OC(C)(C)C)C[C@@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)N1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S)-2-[[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-6-propan-2-ylpiperazine-1,4-dicarboxylate?
The InChIKey is MOEMGSZMMQSQKP-FVQYSQFWSA-N. The full InChI is InChI=1S/C43H68FN5O7/c1-28(2)33-26-48(38(53)55-41(6,7)8)27-34(49(33)39(54)56-42(9,10)11)35(50)45-32(25-29-17-19-31(44)20-18-29)36(51)47-23-21-43(22-24-47,30-15-13-12-14-16-30)37(52)46-40(3,4)5/h17-20,28,30,32-34H,12-16,21-27H2,1-11H3,(H,45,50)(H,46,52)/t32-,33?,34+/m1/s1.
What are the key properties of ditert-butyl (2S)-2-[[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-6-propan-2-ylpiperazine-1,4-dicarboxylate?
ditert-butyl (2S)-2-[[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-6-propan-2-ylpiperazine-1,4-dicarboxylate has a molecular weight of 786.04 g/mol, XLogP of 6.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-[[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-6-propan-2-ylpiperazine-1,4-dicarboxylate is sourced from PubChem (CID 59914012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).