(2S)-2-[[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]-1-hydroxyethyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-4,4-difluorobutanoic acid

C27H41F2N5O6 — CID 143353190

IUPAC(2S)-2-[[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]-1-hydroxyethyl]pyrrolidin-2-yl]-hydroxymethyl]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/C27H41F2N5O6/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/h4-5,7-8,18-23,31,35-36H,6,9-15H2,1-3H3,(H,38,39)(H2,30,32,40)/t18-,19-,20+,22?,23?/m0/s1
InChIKeyCXSDSBBKSNSHMD-GSPMGEKRSA-N
MW569.65 g/mol
LogP1.20
Rot. Bonds12

About (2S)-2-[[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]-1-hydroxyethyl]pyrrolidin-2-yl]-hydroxymethyl]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]-1-hydroxyethyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-4,4-difluorobutanoic acid (PubChem CID 143353190) has the molecular formula C27H41F2N5O6 and a molecular weight of 569.65 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]-1-hydroxyethyl]pyrrolidin-2-yl]-hydroxymethyl]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]-1-hydroxyethyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-4,4-difluorobutanoic acid
PubChem CID143353190
Molecular FormulaC27H41F2N5O6
Molecular Weight569.65 g/mol
Exact Mass569.30
IUPAC Name(2S)-2-[[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]-1-hydroxyethyl]pyrrolidin-2-yl]-hydroxymethyl]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/C27H41F2N5O6/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/h4-5,7-8,18-23,31,35-36H,6,9-15H2,1-3H3,(H,38,39)(H2,30,32,40)/t18-,19-,20+,22?,23?/m0/s1
InChIKeyCXSDSBBKSNSHMD-GSPMGEKRSA-N
XLogP1.20
TPSA154.47 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.65
LogP ≤ 51.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S)-2-[[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]-1-hydroxyethyl]pyrrolidin-2-yl]-hydroxymethyl]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]-1-hydroxyethyl]pyrrolidin-2-yl]-hydroxymethyl]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]-1-hydroxyethyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-4,4-difluorobutanoic acid (CID 143353190) is (2S)-2-[[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]-1-hydroxyethyl]pyrrolidin-2-yl]-hydroxymethyl]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]-1-hydroxyethyl]pyrrolidin-2-yl]-hydroxymethyl]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]-1-hydroxyethyl]pyrrolidin-2-yl]-hydroxymethyl]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]-1-hydroxyethyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-4,4-difluorobutanoic acid?
The InChIKey is CXSDSBBKSNSHMD-GSPMGEKRSA-N. The full InChI is InChI=1S/C27H41F2N5O6/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/h4-5,7-8,18-23,31,35-36H,6,9-15H2,1-3H3,(H,38,39)(H2,30,32,40)/t18-,19-,20+,22?,23?/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]-1-hydroxyethyl]pyrrolidin-2-yl]-hydroxymethyl]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]-1-hydroxyethyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-4,4-difluorobutanoic acid has a molecular weight of 569.65 g/mol, XLogP of 1.20, 12 rotatable bonds, 6 hydrogen bond donors, and 7 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]-1-hydroxyethyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-4,4-difluorobutanoic acid is sourced from PubChem (CID 143353190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).