(1R,2S,5S)-N-[(1S,2R)-2-amino-1-(5-fluoro-3-pyridinyl)-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

C23H31F4N5O3S — CID 175646724

IUPAC(1R,2S,5S)-N-[(1S,2R)-2-amino-1-(5-fluoro-3-pyridinyl)-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](c1cncc(F)c1)[C@H](N)S)C2(C)C
InChIInChI=1S/C23H31F4N5O3S/c1-21(2,3)16(31-20(35)23(25,26)27)19(34)32-9-12-13(22(12,4)5)15(32)18(33)30-14(17(28)36)10-6-11(24)8-29-7-10/h6-8,12-17,36H,9,28H2,1-5H3,(H,30,33)(H,31,35)/t12-,13-,14-,15-,16+,17+/m0/s1
InChIKeyIBERPQYKQDURTP-NQLMQOPMSA-N
MW533.59 g/mol
LogP2.17
Rot. Bonds6

About (1R,2S,5S)-N-[(1S,2R)-2-amino-1-(5-fluoro-3-pyridinyl)-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,2R)-2-amino-1-(5-fluoro-3-pyridinyl)-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 175646724) has the molecular formula C23H31F4N5O3S and a molecular weight of 533.59 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(1S,2R)-2-amino-1-(5-fluoro-3-pyridinyl)-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,2R)-2-amino-1-(5-fluoro-3-pyridinyl)-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 CID175646724
Molecular FormulaC23H31F4N5O3S
Molecular Weight533.59 g/mol
Exact Mass533.21
IUPAC Name(1R,2S,5S)-N-[(1S,2R)-2-amino-1-(5-fluoro-3-pyridinyl)-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](c1cncc(F)c1)[C@H](N)S)C2(C)C
InChIInChI=1S/C23H31F4N5O3S/c1-21(2,3)16(31-20(35)23(25,26)27)19(34)32-9-12-13(22(12,4)5)15(32)18(33)30-14(17(28)36)10-6-11(24)8-29-7-10/h6-8,12-17,36H,9,28H2,1-5H3,(H,30,33)(H,31,35)/t12-,13-,14-,15-,16+,17+/m0/s1
InChIKeyIBERPQYKQDURTP-NQLMQOPMSA-N
XLogP2.17
TPSA117.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.59
LogP ≤ 52.17
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,2R)-2-amino-1-(5-fluoro-3-pyridinyl)-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,2R)-2-amino-1-(5-fluoro-3-pyridinyl)-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,2R)-2-amino-1-(5-fluoro-3-pyridinyl)-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 175646724) is (1R,2S,5S)-N-[(1S,2R)-2-amino-1-(5-fluoro-3-pyridinyl)-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,2R)-2-amino-1-(5-fluoro-3-pyridinyl)-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,2R)-2-amino-1-(5-fluoro-3-pyridinyl)-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](c1cncc(F)c1)[C@H](N)S)C2(C)C.
What is the InChIKey of (1R,2S,5S)-N-[(1S,2R)-2-amino-1-(5-fluoro-3-pyridinyl)-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 IBERPQYKQDURTP-NQLMQOPMSA-N. The full InChI is InChI=1S/C23H31F4N5O3S/c1-21(2,3)16(31-20(35)23(25,26)27)19(34)32-9-12-13(22(12,4)5)15(32)18(33)30-14(17(28)36)10-6-11(24)8-29-7-10/h6-8,12-17,36H,9,28H2,1-5H3,(H,30,33)(H,31,35)/t12-,13-,14-,15-,16+,17+/m0/s1.
What are the key properties of (1R,2S,5S)-N-[(1S,2R)-2-amino-1-(5-fluoro-3-pyridinyl)-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,2R)-2-amino-1-(5-fluoro-3-pyridinyl)-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 533.59 g/mol, XLogP of 2.17, 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,2R)-2-amino-1-(5-fluoro-3-pyridinyl)-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 175646724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).