(2S)-2-[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoic acid

C27H37F2N5O6 — CID 70317829

IUPAC(2S)-2-[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoic acid
SMILESCC(C)(C)[C@@H](CN1CCc2ccccc2C1=O)NC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)O
InChIInChI=1S/C27H37F2N5O6/c1-27(2,3)20(15-33-12-10-16-7-4-5-8-17(16)24(33)37)32-26(40)30-14-22(35)34-11-6-9-19(34)23(36)31-18(25(38)39)13-21(28)29/h4-5,7-8,18-21H,6,9-15H2,1-3H3,(H,31,36)(H,38,39)(H2,30,32,40)/t18-,19-,20+/m0/s1
InChIKeyVPSJJVDXCHDAFF-SLFFLAALSA-N
MW565.62 g/mol
LogP1.61
Rot. Bonds10

About (2S)-2-[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoic acid

(2S)-2-[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoic acid (PubChem CID 70317829) has the molecular formula C27H37F2N5O6 and a molecular weight of 565.62 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoic acid
PubChem CID70317829
Molecular FormulaC27H37F2N5O6
Molecular Weight565.62 g/mol
Exact Mass565.27
IUPAC Name(2S)-2-[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoic acid
SMILESCC(C)(C)[C@@H](CN1CCc2ccccc2C1=O)NC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)O
InChIInChI=1S/C27H37F2N5O6/c1-27(2,3)20(15-33-12-10-16-7-4-5-8-17(16)24(33)37)32-26(40)30-14-22(35)34-11-6-9-19(34)23(36)31-18(25(38)39)13-21(28)29/h4-5,7-8,18-21H,6,9-15H2,1-3H3,(H,31,36)(H,38,39)(H2,30,32,40)/t18-,19-,20+/m0/s1
InChIKeyVPSJJVDXCHDAFF-SLFFLAALSA-N
XLogP1.61
TPSA148.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.62
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoic acid (CID 70317829) is (2S)-2-[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoic acid is CC(C)(C)[C@@H](CN1CCc2ccccc2C1=O)NC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoic acid?
The InChIKey is VPSJJVDXCHDAFF-SLFFLAALSA-N. The full InChI is InChI=1S/C27H37F2N5O6/c1-27(2,3)20(15-33-12-10-16-7-4-5-8-17(16)24(33)37)32-26(40)30-14-22(35)34-11-6-9-19(34)23(36)31-18(25(38)39)13-21(28)29/h4-5,7-8,18-21H,6,9-15H2,1-3H3,(H,31,36)(H,38,39)(H2,30,32,40)/t18-,19-,20+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoic acid?
(2S)-2-[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoic acid has a molecular weight of 565.62 g/mol, XLogP of 1.61, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoic acid is sourced from PubChem (CID 70317829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).