N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[(4,4,4-trifluoro-1-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide

C31H39F3N6O6 — CID 511152

IUPACN-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[(4,4,4-trifluoro-1-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1cnccn1)C(=O)N[C@H](C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NC(C=O)CC(F)(F)F)C(C)C
InChIInChI=1S/C31H39F3N6O6/c1-18(2)25(38-27(42)23-14-35-10-11-36-23)29(44)39-26(19(3)4)30(45)40-15-22(46-17-20-8-6-5-7-9-20)12-24(40)28(43)37-21(16-41)13-31(32,33)34/h5-11,14,16,18-19,21-22,24-26H,12-13,15,17H2,1-4H3,(H,37,43)(H,38,42)(H,39,44)/t21?,22-,24+,25+,26+/m1/s1
InChIKeyMPOYXHXLFKBIAI-BTNFFQCKSA-N
MW648.68 g/mol
LogP2.19
Rot. Bonds14

About N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[(4,4,4-trifluoro-1-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide

N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[(4,4,4-trifluoro-1-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide (PubChem CID 511152) has the molecular formula C31H39F3N6O6 and a molecular weight of 648.68 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[(4,4,4-trifluoro-1-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[(4,4,4-trifluoro-1-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide
PubChem CID511152
Molecular FormulaC31H39F3N6O6
Molecular Weight648.68 g/mol
Exact Mass648.29
IUPAC NameN-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[(4,4,4-trifluoro-1-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1cnccn1)C(=O)N[C@H](C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NC(C=O)CC(F)(F)F)C(C)C
InChIInChI=1S/C31H39F3N6O6/c1-18(2)25(38-27(42)23-14-35-10-11-36-23)29(44)39-26(19(3)4)30(45)40-15-22(46-17-20-8-6-5-7-9-20)12-24(40)28(43)37-21(16-41)13-31(32,33)34/h5-11,14,16,18-19,21-22,24-26H,12-13,15,17H2,1-4H3,(H,37,43)(H,38,42)(H,39,44)/t21?,22-,24+,25+,26+/m1/s1
InChIKeyMPOYXHXLFKBIAI-BTNFFQCKSA-N
XLogP2.19
TPSA159.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.68
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[(4,4,4-trifluoro-1-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[(4,4,4-trifluoro-1-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[(4,4,4-trifluoro-1-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide (CID 511152) is N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[(4,4,4-trifluoro-1-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[(4,4,4-trifluoro-1-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[(4,4,4-trifluoro-1-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide is CC(C)[C@H](NC(=O)c1cnccn1)C(=O)N[C@H](C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NC(C=O)CC(F)(F)F)C(C)C.
What is the InChIKey of N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[(4,4,4-trifluoro-1-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide?
The InChIKey is MPOYXHXLFKBIAI-BTNFFQCKSA-N. The full InChI is InChI=1S/C31H39F3N6O6/c1-18(2)25(38-27(42)23-14-35-10-11-36-23)29(44)39-26(19(3)4)30(45)40-15-22(46-17-20-8-6-5-7-9-20)12-24(40)28(43)37-21(16-41)13-31(32,33)34/h5-11,14,16,18-19,21-22,24-26H,12-13,15,17H2,1-4H3,(H,37,43)(H,38,42)(H,39,44)/t21?,22-,24+,25+,26+/m1/s1.
What are the key properties of N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[(4,4,4-trifluoro-1-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide?
N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[(4,4,4-trifluoro-1-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide has a molecular weight of 648.68 g/mol, XLogP of 2.19, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[(4,4,4-trifluoro-1-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 511152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).