(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C32H48N6O5S — CID 46885451

IUPAC(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)NC1(Cc2nccs2)CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C
InChIInChI=1S/C32H48N6O5S/c1-30(2,3)25(36-29(43)37-32(11-7-6-8-12-32)16-21-34-13-14-44-21)28(42)38-17-19-22(31(19,4)5)23(38)27(41)35-20(15-18-9-10-18)24(39)26(33)40/h13-14,18-20,22-23,25H,6-12,15-17H2,1-5H3,(H2,33,40)(H,35,41)(H2,36,37,43)/t19-,20?,22-,23-,25+/m0/s1
InChIKeyQIERUDWYWUITFJ-PTYFFADKSA-N
MW628.84 g/mol
LogP2.92
Rot. Bonds11

About (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 46885451) has the molecular formula C32H48N6O5S and a molecular weight of 628.84 g/mol. Its IUPAC name is (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID46885451
Molecular FormulaC32H48N6O5S
Molecular Weight628.84 g/mol
Exact Mass628.34
IUPAC Name(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)NC1(Cc2nccs2)CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C
InChIInChI=1S/C32H48N6O5S/c1-30(2,3)25(36-29(43)37-32(11-7-6-8-12-32)16-21-34-13-14-44-21)28(42)38-17-19-22(31(19,4)5)23(38)27(41)35-20(15-18-9-10-18)24(39)26(33)40/h13-14,18-20,22-23,25H,6-12,15-17H2,1-5H3,(H2,33,40)(H,35,41)(H2,36,37,43)/t19-,20?,22-,23-,25+/m0/s1
InChIKeyQIERUDWYWUITFJ-PTYFFADKSA-N
XLogP2.92
TPSA163.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.84
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]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-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 46885451) is (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)[C@H](NC(=O)NC1(Cc2nccs2)CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C.
What is the InChIKey of (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is QIERUDWYWUITFJ-PTYFFADKSA-N. The full InChI is InChI=1S/C32H48N6O5S/c1-30(2,3)25(36-29(43)37-32(11-7-6-8-12-32)16-21-34-13-14-44-21)28(42)38-17-19-22(31(19,4)5)23(38)27(41)35-20(15-18-9-10-18)24(39)26(33)40/h13-14,18-20,22-23,25H,6-12,15-17H2,1-5H3,(H2,33,40)(H,35,41)(H2,36,37,43)/t19-,20?,22-,23-,25+/m0/s1.
What are the key properties of (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 628.84 g/mol, XLogP of 2.92, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 46885451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).