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

C36H53N5O6 — CID 11592684

IUPAC(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(phenylmethoxymethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)NC1(COCc2ccccc2)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/C36H53N5O6/c1-34(2,3)29(39-33(46)40-36(16-10-7-11-17-36)21-47-20-23-12-8-6-9-13-23)32(45)41-19-24-26(35(24,4)5)27(41)31(44)38-25(18-22-14-15-22)28(42)30(37)43/h6,8-9,12-13,22,24-27,29H,7,10-11,14-21H2,1-5H3,(H2,37,43)(H,38,44)(H2,39,40,46)/t24-,25?,26-,27-,29+/m0/s1
InChIKeyWLRUUKZRNIBKKQ-VFJDCKGQSA-N
MW651.85 g/mol
LogP3.44
Rot. Bonds13

About (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(phenylmethoxymethyl)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-(phenylmethoxymethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 11592684) has the molecular formula C36H53N5O6 and a molecular weight of 651.85 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-(phenylmethoxymethyl)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-(phenylmethoxymethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID11592684
Molecular FormulaC36H53N5O6
Molecular Weight651.85 g/mol
Exact Mass651.40
IUPAC Name(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(phenylmethoxymethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)NC1(COCc2ccccc2)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/C36H53N5O6/c1-34(2,3)29(39-33(46)40-36(16-10-7-11-17-36)21-47-20-23-12-8-6-9-13-23)32(45)41-19-24-26(35(24,4)5)27(41)31(44)38-25(18-22-14-15-22)28(42)30(37)43/h6,8-9,12-13,22,24-27,29H,7,10-11,14-21H2,1-5H3,(H2,37,43)(H,38,44)(H2,39,40,46)/t24-,25?,26-,27-,29+/m0/s1
InChIKeyWLRUUKZRNIBKKQ-VFJDCKGQSA-N
XLogP3.44
TPSA159.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.85
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(phenylmethoxymethyl)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-(phenylmethoxymethyl)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-(phenylmethoxymethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 11592684) is (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(phenylmethoxymethyl)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-(phenylmethoxymethyl)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-(phenylmethoxymethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)[C@H](NC(=O)NC1(COCc2ccccc2)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-(phenylmethoxymethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is WLRUUKZRNIBKKQ-VFJDCKGQSA-N. The full InChI is InChI=1S/C36H53N5O6/c1-34(2,3)29(39-33(46)40-36(16-10-7-11-17-36)21-47-20-23-12-8-6-9-13-23)32(45)41-19-24-26(35(24,4)5)27(41)31(44)38-25(18-22-14-15-22)28(42)30(37)43/h6,8-9,12-13,22,24-27,29H,7,10-11,14-21H2,1-5H3,(H2,37,43)(H,38,44)(H2,39,40,46)/t24-,25?,26-,27-,29+/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-(phenylmethoxymethyl)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-(phenylmethoxymethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 651.85 g/mol, XLogP of 3.44, 13 rotatable bonds, 4 hydrogen bond donors, and 6 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-(phenylmethoxymethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 11592684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).