(1R,2S)-3-[(2S)-2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-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

C34H52F3N5O7S — CID 58766497

IUPAC(1R,2S)-3-[(2S)-2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-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]2C(CN1C(=O)[C@@H](NC(=O)NC1(C3CCCS3(=O)=O)CCCCC1)C(C)(C)C)C2(C)C
InChIInChI=1S/C34H52F3N5O7S/c1-7-17-38-28(45)25(43)21(13-16-34(35,36)37)39-27(44)24-23-20(32(23,5)6)19-42(24)29(46)26(31(2,3)4)40-30(47)41-33(14-9-8-10-15-33)22-12-11-18-50(22,48)49/h7,20-24,26H,1,8-19H2,2-6H3,(H,38,45)(H,39,44)(H2,40,41,47)/t20?,21?,22?,23-,24-,26+/m0/s1
InChIKeyFSAOSFVJGSRPNI-OWLBKEIXSA-N
MW731.88 g/mol
LogP3.16
Rot. Bonds12

About (1R,2S)-3-[(2S)-2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-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)-3-[(2S)-2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-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 58766497) has the molecular formula C34H52F3N5O7S and a molecular weight of 731.88 g/mol. Its IUPAC name is (1R,2S)-3-[(2S)-2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-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)-3-[(2S)-2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-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 CID58766497
Molecular FormulaC34H52F3N5O7S
Molecular Weight731.88 g/mol
Exact Mass731.35
IUPAC Name(1R,2S)-3-[(2S)-2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-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]2C(CN1C(=O)[C@@H](NC(=O)NC1(C3CCCS3(=O)=O)CCCCC1)C(C)(C)C)C2(C)C
InChIInChI=1S/C34H52F3N5O7S/c1-7-17-38-28(45)25(43)21(13-16-34(35,36)37)39-27(44)24-23-20(32(23,5)6)19-42(24)29(46)26(31(2,3)4)40-30(47)41-33(14-9-8-10-15-33)22-12-11-18-50(22,48)49/h7,20-24,26H,1,8-19H2,2-6H3,(H,38,45)(H,39,44)(H2,40,41,47)/t20?,21?,22?,23-,24-,26+/m0/s1
InChIKeyFSAOSFVJGSRPNI-OWLBKEIXSA-N
XLogP3.16
TPSA170.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500731.88
LogP ≤ 53.16
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)-3-[(2S)-2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-3-[(2S)-2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-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)-3-[(2S)-2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-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 58766497) is (1R,2S)-3-[(2S)-2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-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)-3-[(2S)-2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-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)-3-[(2S)-2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-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]2C(CN1C(=O)[C@@H](NC(=O)NC1(C3CCCS3(=O)=O)CCCCC1)C(C)(C)C)C2(C)C.
What is the InChIKey of (1R,2S)-3-[(2S)-2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-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 FSAOSFVJGSRPNI-OWLBKEIXSA-N. The full InChI is InChI=1S/C34H52F3N5O7S/c1-7-17-38-28(45)25(43)21(13-16-34(35,36)37)39-27(44)24-23-20(32(23,5)6)19-42(24)29(46)26(31(2,3)4)40-30(47)41-33(14-9-8-10-15-33)22-12-11-18-50(22,48)49/h7,20-24,26H,1,8-19H2,2-6H3,(H,38,45)(H,39,44)(H2,40,41,47)/t20?,21?,22?,23-,24-,26+/m0/s1.
What are the key properties of (1R,2S)-3-[(2S)-2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-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)-3-[(2S)-2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-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 731.88 g/mol, XLogP of 3.16, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-3-[(2S)-2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-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 58766497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).