tert-butyl (2S)-2-[4-[[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate

C28H41FN4O5 — CID 46943320

IUPACtert-butyl (2S)-2-[4-[[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)[C@H](NC(=O)C1CCN(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C28H41FN4O5/c1-18(2)23(25(35)30-17-19-8-10-21(29)11-9-19)31-24(34)20-12-15-32(16-13-20)26(36)22-7-6-14-33(22)27(37)38-28(3,4)5/h8-11,18,20,22-23H,6-7,12-17H2,1-5H3,(H,30,35)(H,31,34)/t22-,23-/m0/s1
InChIKeyLGHWEYMIURUVDB-GOTSBHOMSA-N
MW532.66 g/mol
LogP3.22
Rot. Bonds7

About tert-butyl (2S)-2-[4-[[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-[[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 46943320) has the molecular formula C28H41FN4O5 and a molecular weight of 532.66 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-[[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-[[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID46943320
Molecular FormulaC28H41FN4O5
Molecular Weight532.66 g/mol
Exact Mass532.31
IUPAC Nametert-butyl (2S)-2-[4-[[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)[C@H](NC(=O)C1CCN(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C28H41FN4O5/c1-18(2)23(25(35)30-17-19-8-10-21(29)11-9-19)31-24(34)20-12-15-32(16-13-20)26(36)22-7-6-14-33(22)27(37)38-28(3,4)5/h8-11,18,20,22-23H,6-7,12-17H2,1-5H3,(H,30,35)(H,31,34)/t22-,23-/m0/s1
InChIKeyLGHWEYMIURUVDB-GOTSBHOMSA-N
XLogP3.22
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.66
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-[[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-[[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate (CID 46943320) is tert-butyl (2S)-2-[4-[[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-[[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-[[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate is CC(C)[C@H](NC(=O)C1CCN(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of tert-butyl (2S)-2-[4-[[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is LGHWEYMIURUVDB-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H41FN4O5/c1-18(2)23(25(35)30-17-19-8-10-21(29)11-9-19)31-24(34)20-12-15-32(16-13-20)26(36)22-7-6-14-33(22)27(37)38-28(3,4)5/h8-11,18,20,22-23H,6-7,12-17H2,1-5H3,(H,30,35)(H,31,34)/t22-,23-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-[[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[4-[[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 532.66 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-[[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 46943320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).