(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1-hydroxyisoindol-2-yl)-3,3-dimethylbutan-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

C40H55F3N6O6 — CID 90824016

IUPAC(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1-hydroxyisoindol-2-yl)-3,3-dimethylbutan-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](Cn1cc3ccccc3c1O)C(C)(C)C)C1CCCCC1)C2(C)C
InChIInChI=1S/C40H55F3N6O6/c1-7-19-44-34(52)32(50)27(17-18-40(41,42)43)45-33(51)31-29-26(39(29,5)6)21-49(31)36(54)30(23-13-9-8-10-14-23)47-37(55)46-28(38(2,3)4)22-48-20-24-15-11-12-16-25(24)35(48)53/h7,11-12,15-16,20,23,26-31,53H,1,8-10,13-14,17-19,21-22H2,2-6H3,(H,44,52)(H,45,51)(H2,46,47,55)/t26-,27?,28+,29-,30-,31-/m0/s1
InChIKeyROJFURDBHRHOMZ-GBDBXWBLSA-N
MW772.91 g/mol
LogP5.19
Rot. Bonds14

About (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1-hydroxyisoindol-2-yl)-3,3-dimethylbutan-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)-1-(1-hydroxyisoindol-2-yl)-3,3-dimethylbutan-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 90824016) has the molecular formula C40H55F3N6O6 and a molecular weight of 772.91 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1-hydroxyisoindol-2-yl)-3,3-dimethylbutan-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)-1-(1-hydroxyisoindol-2-yl)-3,3-dimethylbutan-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 CID90824016
Molecular FormulaC40H55F3N6O6
Molecular Weight772.91 g/mol
Exact Mass772.41
IUPAC Name(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1-hydroxyisoindol-2-yl)-3,3-dimethylbutan-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](Cn1cc3ccccc3c1O)C(C)(C)C)C1CCCCC1)C2(C)C
InChIInChI=1S/C40H55F3N6O6/c1-7-19-44-34(52)32(50)27(17-18-40(41,42)43)45-33(51)31-29-26(39(29,5)6)21-49(31)36(54)30(23-13-9-8-10-14-23)47-37(55)46-28(38(2,3)4)22-48-20-24-15-11-12-16-25(24)35(48)53/h7,11-12,15-16,20,23,26-31,53H,1,8-10,13-14,17-19,21-22H2,2-6H3,(H,44,52)(H,45,51)(H2,46,47,55)/t26-,27?,28+,29-,30-,31-/m0/s1
InChIKeyROJFURDBHRHOMZ-GBDBXWBLSA-N
XLogP5.19
TPSA161.87 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.91
LogP ≤ 55.19
H-Bond Donors ≤ 55
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)-2-cyclohexyl-2-[[(2S)-1-(1-hydroxyisoindol-2-yl)-3,3-dimethylbutan-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)-1-(1-hydroxyisoindol-2-yl)-3,3-dimethylbutan-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)-1-(1-hydroxyisoindol-2-yl)-3,3-dimethylbutan-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 90824016) is (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1-hydroxyisoindol-2-yl)-3,3-dimethylbutan-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)-1-(1-hydroxyisoindol-2-yl)-3,3-dimethylbutan-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)-1-(1-hydroxyisoindol-2-yl)-3,3-dimethylbutan-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](Cn1cc3ccccc3c1O)C(C)(C)C)C1CCCCC1)C2(C)C.
What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1-hydroxyisoindol-2-yl)-3,3-dimethylbutan-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 ROJFURDBHRHOMZ-GBDBXWBLSA-N. The full InChI is InChI=1S/C40H55F3N6O6/c1-7-19-44-34(52)32(50)27(17-18-40(41,42)43)45-33(51)31-29-26(39(29,5)6)21-49(31)36(54)30(23-13-9-8-10-14-23)47-37(55)46-28(38(2,3)4)22-48-20-24-15-11-12-16-25(24)35(48)53/h7,11-12,15-16,20,23,26-31,53H,1,8-10,13-14,17-19,21-22H2,2-6H3,(H,44,52)(H,45,51)(H2,46,47,55)/t26-,27?,28+,29-,30-,31-/m0/s1.
What are the key properties of (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1-hydroxyisoindol-2-yl)-3,3-dimethylbutan-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)-1-(1-hydroxyisoindol-2-yl)-3,3-dimethylbutan-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 772.91 g/mol, XLogP of 5.19, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1-hydroxyisoindol-2-yl)-3,3-dimethylbutan-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 90824016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).