(1R,2S,5S)-N-[(1S)-2-amino-1-(7-fluoroisoquinolin-4-yl)-2-sulfanylethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C27H33F4N5O3S — CID 175639619

IUPAC(1R,2S,5S)-N-[(1S)-2-amino-1-(7-fluoroisoquinolin-4-yl)-2-sulfanylethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](c1cncc3cc(F)ccc13)C(N)S)C2(C)C
InChIInChI=1S/C27H33F4N5O3S/c1-25(2,3)20(35-24(39)27(29,30)31)23(38)36-11-16-17(26(16,4)5)19(36)22(37)34-18(21(32)40)15-10-33-9-12-8-13(28)6-7-14(12)15/h6-10,16-21,40H,11,32H2,1-5H3,(H,34,37)(H,35,39)/t16-,17-,18-,19-,20+,21?/m0/s1
InChIKeyOSDFJTRKPVZPPE-LZGSLJKGSA-N
MW583.65 g/mol
LogP3.32
Rot. Bonds6

About (1R,2S,5S)-N-[(1S)-2-amino-1-(7-fluoroisoquinolin-4-yl)-2-sulfanylethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(1S)-2-amino-1-(7-fluoroisoquinolin-4-yl)-2-sulfanylethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 175639619) has the molecular formula C27H33F4N5O3S and a molecular weight of 583.65 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(1S)-2-amino-1-(7-fluoroisoquinolin-4-yl)-2-sulfanylethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[(1S)-2-amino-1-(7-fluoroisoquinolin-4-yl)-2-sulfanylethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID175639619
Molecular FormulaC27H33F4N5O3S
Molecular Weight583.65 g/mol
Exact Mass583.22
IUPAC Name(1R,2S,5S)-N-[(1S)-2-amino-1-(7-fluoroisoquinolin-4-yl)-2-sulfanylethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](c1cncc3cc(F)ccc13)C(N)S)C2(C)C
InChIInChI=1S/C27H33F4N5O3S/c1-25(2,3)20(35-24(39)27(29,30)31)23(38)36-11-16-17(26(16,4)5)19(36)22(37)34-18(21(32)40)15-10-33-9-12-8-13(28)6-7-14(12)15/h6-10,16-21,40H,11,32H2,1-5H3,(H,34,37)(H,35,39)/t16-,17-,18-,19-,20+,21?/m0/s1
InChIKeyOSDFJTRKPVZPPE-LZGSLJKGSA-N
XLogP3.32
TPSA117.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.65
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (1R,2S,5S)-N-[(1S)-2-amino-1-(7-fluoroisoquinolin-4-yl)-2-sulfanylethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(1S)-2-amino-1-(7-fluoroisoquinolin-4-yl)-2-sulfanylethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[(1S)-2-amino-1-(7-fluoroisoquinolin-4-yl)-2-sulfanylethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 175639619) is (1R,2S,5S)-N-[(1S)-2-amino-1-(7-fluoroisoquinolin-4-yl)-2-sulfanylethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-[(1S)-2-amino-1-(7-fluoroisoquinolin-4-yl)-2-sulfanylethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[(1S)-2-amino-1-(7-fluoroisoquinolin-4-yl)-2-sulfanylethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](c1cncc3cc(F)ccc13)C(N)S)C2(C)C.
What is the InChIKey of (1R,2S,5S)-N-[(1S)-2-amino-1-(7-fluoroisoquinolin-4-yl)-2-sulfanylethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is OSDFJTRKPVZPPE-LZGSLJKGSA-N. The full InChI is InChI=1S/C27H33F4N5O3S/c1-25(2,3)20(35-24(39)27(29,30)31)23(38)36-11-16-17(26(16,4)5)19(36)22(37)34-18(21(32)40)15-10-33-9-12-8-13(28)6-7-14(12)15/h6-10,16-21,40H,11,32H2,1-5H3,(H,34,37)(H,35,39)/t16-,17-,18-,19-,20+,21?/m0/s1.
What are the key properties of (1R,2S,5S)-N-[(1S)-2-amino-1-(7-fluoroisoquinolin-4-yl)-2-sulfanylethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[(1S)-2-amino-1-(7-fluoroisoquinolin-4-yl)-2-sulfanylethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 583.65 g/mol, XLogP of 3.32, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[(1S)-2-amino-1-(7-fluoroisoquinolin-4-yl)-2-sulfanylethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 175639619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).