(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfanylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C36H51F3N6O5S — CID 58815070

IUPAC(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfanylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CSc3ccccn3)CCCCC1)C(C)(C)C)C2(C)C
InChIInChI=1S/C36H51F3N6O5S/c1-7-18-41-30(48)27(46)23(14-17-36(37,38)39)42-29(47)26-25-22(34(25,5)6)20-45(26)31(49)28(33(2,3)4)43-32(50)44-35(15-10-8-11-16-35)21-51-24-13-9-12-19-40-24/h7,9,12-13,19,22-23,25-26,28H,1,8,10-11,14-18,20-21H2,2-6H3,(H,41,48)(H,42,47)(H2,43,44,50)/t22-,23?,25-,26-,28+/m0/s1
InChIKeyXLSABFZOGQUYLF-LIFJXQIBSA-N
MW736.90 g/mol
LogP4.77
Rot. Bonds14

About (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfanylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfanylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58815070) has the molecular formula C36H51F3N6O5S and a molecular weight of 736.90 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfanylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfanylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID58815070
Molecular FormulaC36H51F3N6O5S
Molecular Weight736.90 g/mol
Exact Mass736.36
IUPAC Name(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfanylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CSc3ccccn3)CCCCC1)C(C)(C)C)C2(C)C
InChIInChI=1S/C36H51F3N6O5S/c1-7-18-41-30(48)27(46)23(14-17-36(37,38)39)42-29(47)26-25-22(34(25,5)6)20-45(26)31(49)28(33(2,3)4)43-32(50)44-35(15-10-8-11-16-35)21-51-24-13-9-12-19-40-24/h7,9,12-13,19,22-23,25-26,28H,1,8,10-11,14-18,20-21H2,2-6H3,(H,41,48)(H,42,47)(H2,43,44,50)/t22-,23?,25-,26-,28+/m0/s1
InChIKeyXLSABFZOGQUYLF-LIFJXQIBSA-N
XLogP4.77
TPSA149.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500736.90
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfanylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-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)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfanylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfanylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58815070) is (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfanylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfanylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfanylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CSc3ccccn3)CCCCC1)C(C)(C)C)C2(C)C.
What is the InChIKey of (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfanylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is XLSABFZOGQUYLF-LIFJXQIBSA-N. The full InChI is InChI=1S/C36H51F3N6O5S/c1-7-18-41-30(48)27(46)23(14-17-36(37,38)39)42-29(47)26-25-22(34(25,5)6)20-45(26)31(49)28(33(2,3)4)43-32(50)44-35(15-10-8-11-16-35)21-51-24-13-9-12-19-40-24/h7,9,12-13,19,22-23,25-26,28H,1,8,10-11,14-18,20-21H2,2-6H3,(H,41,48)(H,42,47)(H2,43,44,50)/t22-,23?,25-,26-,28+/m0/s1.
What are the key properties of (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfanylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfanylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 736.90 g/mol, XLogP of 4.77, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfanylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58815070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).