(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3-methyl-1-[methyl(pyridin-2-ylsulfonyl)amino]but-3-en-2-yl]carbamoylamino]acetyl]-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

C37H52F3N7O7S — CID 89050416

IUPAC(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3-methyl-1-[methyl(pyridin-2-ylsulfonyl)amino]but-3-en-2-yl]carbamoylamino]acetyl]-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)N[C@H](CN(C)S(=O)(=O)c1ccccn1)C(=C)C)C1CCCCC1)C2(C)C
InChIInChI=1S/C37H52F3N7O7S/c1-7-18-42-33(50)31(48)25(16-17-37(38,39)40)43-32(49)30-28-24(36(28,4)5)20-47(30)34(51)29(23-13-9-8-10-14-23)45-35(52)44-26(22(2)3)21-46(6)55(53,54)27-15-11-12-19-41-27/h7,11-12,15,19,23-26,28-30H,1-2,8-10,13-14,16-18,20-21H2,3-6H3,(H,42,50)(H,43,49)(H2,44,45,52)/t24-,25?,26+,28-,29-,30-/m0/s1
InChIKeyWXPLJIGGYFHOLD-AELWYRENSA-N
MW795.93 g/mol
LogP3.08
Rot. Bonds17

About (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3-methyl-1-[methyl(pyridin-2-ylsulfonyl)amino]but-3-en-2-yl]carbamoylamino]acetyl]-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)-2-cyclohexyl-2-[[(2S)-3-methyl-1-[methyl(pyridin-2-ylsulfonyl)amino]but-3-en-2-yl]carbamoylamino]acetyl]-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 89050416) has the molecular formula C37H52F3N7O7S and a molecular weight of 795.93 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3-methyl-1-[methyl(pyridin-2-ylsulfonyl)amino]but-3-en-2-yl]carbamoylamino]acetyl]-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)-2-cyclohexyl-2-[[(2S)-3-methyl-1-[methyl(pyridin-2-ylsulfonyl)amino]but-3-en-2-yl]carbamoylamino]acetyl]-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 CID89050416
Molecular FormulaC37H52F3N7O7S
Molecular Weight795.93 g/mol
Exact Mass795.36
IUPAC Name(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3-methyl-1-[methyl(pyridin-2-ylsulfonyl)amino]but-3-en-2-yl]carbamoylamino]acetyl]-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)N[C@H](CN(C)S(=O)(=O)c1ccccn1)C(=C)C)C1CCCCC1)C2(C)C
InChIInChI=1S/C37H52F3N7O7S/c1-7-18-42-33(50)31(48)25(16-17-37(38,39)40)43-32(49)30-28-24(36(28,4)5)20-47(30)34(51)29(23-13-9-8-10-14-23)45-35(52)44-26(22(2)3)21-46(6)55(53,54)27-15-11-12-19-41-27/h7,11-12,15,19,23-26,28-30H,1-2,8-10,13-14,16-18,20-21H2,3-6H3,(H,42,50)(H,43,49)(H2,44,45,52)/t24-,25?,26+,28-,29-,30-/m0/s1
InChIKeyWXPLJIGGYFHOLD-AELWYRENSA-N
XLogP3.08
TPSA186.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500795.93
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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)-2-cyclohexyl-2-[[(2S)-3-methyl-1-[methyl(pyridin-2-ylsulfonyl)amino]but-3-en-2-yl]carbamoylamino]acetyl]-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)-2-cyclohexyl-2-[[(2S)-3-methyl-1-[methyl(pyridin-2-ylsulfonyl)amino]but-3-en-2-yl]carbamoylamino]acetyl]-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)-2-cyclohexyl-2-[[(2S)-3-methyl-1-[methyl(pyridin-2-ylsulfonyl)amino]but-3-en-2-yl]carbamoylamino]acetyl]-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 89050416) is (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3-methyl-1-[methyl(pyridin-2-ylsulfonyl)amino]but-3-en-2-yl]carbamoylamino]acetyl]-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)-2-cyclohexyl-2-[[(2S)-3-methyl-1-[methyl(pyridin-2-ylsulfonyl)amino]but-3-en-2-yl]carbamoylamino]acetyl]-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)-2-cyclohexyl-2-[[(2S)-3-methyl-1-[methyl(pyridin-2-ylsulfonyl)amino]but-3-en-2-yl]carbamoylamino]acetyl]-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)N[C@H](CN(C)S(=O)(=O)c1ccccn1)C(=C)C)C1CCCCC1)C2(C)C.
What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3-methyl-1-[methyl(pyridin-2-ylsulfonyl)amino]but-3-en-2-yl]carbamoylamino]acetyl]-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 WXPLJIGGYFHOLD-AELWYRENSA-N. The full InChI is InChI=1S/C37H52F3N7O7S/c1-7-18-42-33(50)31(48)25(16-17-37(38,39)40)43-32(49)30-28-24(36(28,4)5)20-47(30)34(51)29(23-13-9-8-10-14-23)45-35(52)44-26(22(2)3)21-46(6)55(53,54)27-15-11-12-19-41-27/h7,11-12,15,19,23-26,28-30H,1-2,8-10,13-14,16-18,20-21H2,3-6H3,(H,42,50)(H,43,49)(H2,44,45,52)/t24-,25?,26+,28-,29-,30-/m0/s1.
What are the key properties of (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3-methyl-1-[methyl(pyridin-2-ylsulfonyl)amino]but-3-en-2-yl]carbamoylamino]acetyl]-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)-2-cyclohexyl-2-[[(2S)-3-methyl-1-[methyl(pyridin-2-ylsulfonyl)amino]but-3-en-2-yl]carbamoylamino]acetyl]-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 795.93 g/mol, XLogP of 3.08, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3-methyl-1-[methyl(pyridin-2-ylsulfonyl)amino]but-3-en-2-yl]carbamoylamino]acetyl]-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 89050416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).