(2R)-N-[(2S)-1-[[(3S)-6-[(2S)-2-(2-fluoroethylcarbamoyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

C31H54FN5O4 — CID 90750491

IUPAC(2R)-N-[(2S)-1-[[(3S)-6-[(2S)-2-(2-fluoroethylcarbamoyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
SMILESCC(=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NCCF
InChIInChI=1S/C31H54FN5O4/c1-20(2)25(19-22(5)29(40)37-18-12-14-23(37)27(38)33-16-15-32)35(9)30(41)26(31(6,7)8)34-28(39)24-13-10-11-17-36(24)21(3)4/h19-21,23-26H,10-18H2,1-9H3,(H,33,38)(H,34,39)/t23-,24+,25+,26+/m0/s1
InChIKeyQSECSSSUZDVGLI-BKKFENPESA-N
MW579.80 g/mol
LogP3.29
Rot. Bonds11

About (2R)-N-[(2S)-1-[[(3S)-6-[(2S)-2-(2-fluoroethylcarbamoyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

(2R)-N-[(2S)-1-[[(3S)-6-[(2S)-2-(2-fluoroethylcarbamoyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (PubChem CID 90750491) has the molecular formula C31H54FN5O4 and a molecular weight of 579.80 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[[(3S)-6-[(2S)-2-(2-fluoroethylcarbamoyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-[[(3S)-6-[(2S)-2-(2-fluoroethylcarbamoyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
PubChem CID90750491
Molecular FormulaC31H54FN5O4
Molecular Weight579.80 g/mol
Exact Mass579.42
IUPAC Name(2R)-N-[(2S)-1-[[(3S)-6-[(2S)-2-(2-fluoroethylcarbamoyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
SMILESCC(=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NCCF
InChIInChI=1S/C31H54FN5O4/c1-20(2)25(19-22(5)29(40)37-18-12-14-23(37)27(38)33-16-15-32)35(9)30(41)26(31(6,7)8)34-28(39)24-13-10-11-17-36(24)21(3)4/h19-21,23-26H,10-18H2,1-9H3,(H,33,38)(H,34,39)/t23-,24+,25+,26+/m0/s1
InChIKeyQSECSSSUZDVGLI-BKKFENPESA-N
XLogP3.29
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.80
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[[(3S)-6-[(2S)-2-(2-fluoroethylcarbamoyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?
The IUPAC name of (2R)-N-[(2S)-1-[[(3S)-6-[(2S)-2-(2-fluoroethylcarbamoyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (CID 90750491) is (2R)-N-[(2S)-1-[[(3S)-6-[(2S)-2-(2-fluoroethylcarbamoyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(2S)-1-[[(3S)-6-[(2S)-2-(2-fluoroethylcarbamoyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(2S)-1-[[(3S)-6-[(2S)-2-(2-fluoroethylcarbamoyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is CC(=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NCCF.
What is the InChIKey of (2R)-N-[(2S)-1-[[(3S)-6-[(2S)-2-(2-fluoroethylcarbamoyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?
The InChIKey is QSECSSSUZDVGLI-BKKFENPESA-N. The full InChI is InChI=1S/C31H54FN5O4/c1-20(2)25(19-22(5)29(40)37-18-12-14-23(37)27(38)33-16-15-32)35(9)30(41)26(31(6,7)8)34-28(39)24-13-10-11-17-36(24)21(3)4/h19-21,23-26H,10-18H2,1-9H3,(H,33,38)(H,34,39)/t23-,24+,25+,26+/m0/s1.
What are the key properties of (2R)-N-[(2S)-1-[[(3S)-6-[(2S)-2-(2-fluoroethylcarbamoyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?
(2R)-N-[(2S)-1-[[(3S)-6-[(2S)-2-(2-fluoroethylcarbamoyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide has a molecular weight of 579.80 g/mol, XLogP of 3.29, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-[[(3S)-6-[(2S)-2-(2-fluoroethylcarbamoyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is sourced from PubChem (CID 90750491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).