[4-[(2S)-2-[[(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate

C35H40FN5O6 — CID 21349534

IUPAC[4-[(2S)-2-[[(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(OC(=O)N2CCN(c3ccccn3)CC2)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C35H40FN5O6/c1-35(2,3)47-33(44)28(38-32(43)29-15-16-31(42)41(29)23-25-7-11-26(36)12-8-25)22-24-9-13-27(14-10-24)46-34(45)40-20-18-39(19-21-40)30-6-4-5-17-37-30/h4-14,17,28-29H,15-16,18-23H2,1-3H3,(H,38,43)/t28-,29-/m0/s1
InChIKeyQGGVJKPMWPCJBM-VMPREFPWSA-N
MW645.73 g/mol
LogP4.10
Rot. Bonds9

About [4-[(2S)-2-[[(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate

[4-[(2S)-2-[[(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate (PubChem CID 21349534) has the molecular formula C35H40FN5O6 and a molecular weight of 645.73 g/mol. Its IUPAC name is [4-[(2S)-2-[[(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[4-[(2S)-2-[[(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate
PubChem CID21349534
Molecular FormulaC35H40FN5O6
Molecular Weight645.73 g/mol
Exact Mass645.30
IUPAC Name[4-[(2S)-2-[[(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(OC(=O)N2CCN(c3ccccn3)CC2)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C35H40FN5O6/c1-35(2,3)47-33(44)28(38-32(43)29-15-16-31(42)41(29)23-25-7-11-26(36)12-8-25)22-24-9-13-27(14-10-24)46-34(45)40-20-18-39(19-21-40)30-6-4-5-17-37-30/h4-14,17,28-29H,15-16,18-23H2,1-3H3,(H,38,43)/t28-,29-/m0/s1
InChIKeyQGGVJKPMWPCJBM-VMPREFPWSA-N
XLogP4.10
TPSA121.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.73
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[[(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate?
The IUPAC name of [4-[(2S)-2-[[(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate (CID 21349534) is [4-[(2S)-2-[[(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate.
What is the SMILES notation for [4-[(2S)-2-[[(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate?
The canonical SMILES for [4-[(2S)-2-[[(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate is CC(C)(C)OC(=O)[C@H](Cc1ccc(OC(=O)N2CCN(c3ccccn3)CC2)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of [4-[(2S)-2-[[(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate?
The InChIKey is QGGVJKPMWPCJBM-VMPREFPWSA-N. The full InChI is InChI=1S/C35H40FN5O6/c1-35(2,3)47-33(44)28(38-32(43)29-15-16-31(42)41(29)23-25-7-11-26(36)12-8-25)22-24-9-13-27(14-10-24)46-34(45)40-20-18-39(19-21-40)30-6-4-5-17-37-30/h4-14,17,28-29H,15-16,18-23H2,1-3H3,(H,38,43)/t28-,29-/m0/s1.
What are the key properties of [4-[(2S)-2-[[(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate?
[4-[(2S)-2-[[(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate has a molecular weight of 645.73 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-[[(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate is sourced from PubChem (CID 21349534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).