(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2R)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2R)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C131H217N25O25 — CID 158483606

IUPAC(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2R)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2R)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C.CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C.CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C.CC(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C.CC(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C
InChIInChI=1S/C27H45N5O5.4C26H43N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14;2*1-24(2,3)19(29-23(36)30-25(4,5)6)22(35)31-12-14-16(26(14,7)8)17(31)21(34)28-15(11-13-9-10-13)18(32)20(27)33;2*1-13(2)28-24(36)30-20(25(3,4)5)23(35)31-12-15-17(26(15,6)7)18(31)22(34)29-16(19(32)21(27)33)11-14-9-8-10-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37);2*13-17,19H,9-12H2,1-8H3,(H2,27,33)(H,28,34)(H2,29,30,36);2*13-18,20H,8-12H2,1-7H3,(H2,27,33)(H,29,34)(H2,28,30,36)/t15-,16-,17-,18-,20+;14-,15+,16-,17-,19+;14-,15-,16-,17-,19+;15-,16+,17-,18-,20+;15-,16-,17-,18-,20+/m00000/s1
InChIKeyHHUYBQKLRZRDKE-JPASFNNSSA-N
MW2542.33 g/mol
LogP7.00
Rot. Bonds42

About (1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2R)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2R)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2R)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2R)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 158483606) has the molecular formula C131H217N25O25 and a molecular weight of 2542.33 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2R)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2R)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2R)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2R)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID158483606
Molecular FormulaC131H217N25O25
Molecular Weight2542.33 g/mol
Exact Mass2540.65
IUPAC Name(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2R)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2R)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C.CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C.CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C.CC(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C.CC(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C
InChIInChI=1S/C27H45N5O5.4C26H43N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14;2*1-24(2,3)19(29-23(36)30-25(4,5)6)22(35)31-12-14-16(26(14,7)8)17(31)21(34)28-15(11-13-9-10-13)18(32)20(27)33;2*1-13(2)28-24(36)30-20(25(3,4)5)23(35)31-12-15-17(26(15,6)7)18(31)22(34)29-16(19(32)21(27)33)11-14-9-8-10-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37);2*13-17,19H,9-12H2,1-8H3,(H2,27,33)(H,28,34)(H2,29,30,36);2*13-18,20H,8-12H2,1-7H3,(H2,27,33)(H,29,34)(H2,28,30,36)/t15-,16-,17-,18-,20+;14-,15+,16-,17-,19+;14-,15-,16-,17-,19+;15-,16+,17-,18-,20+;15-,16-,17-,18-,20+/m00000/s1
InChIKeyHHUYBQKLRZRDKE-JPASFNNSSA-N
XLogP7.00
TPSA753.50 Ų
H-Bond Donors20
H-Bond Acceptors25
Rotatable Bonds42
Heavy Atoms181
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002542.33
LogP ≤ 57.00
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze (1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2R)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2R)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2R)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2R)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2R)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2R)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 158483606) is (1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2R)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2R)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2R)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2R)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2R)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2R)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C.CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C.CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C.CC(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C.CC(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C.
What is the InChIKey of (1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2R)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2R)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is HHUYBQKLRZRDKE-JPASFNNSSA-N. The full InChI is InChI=1S/C27H45N5O5.4C26H43N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14;2*1-24(2,3)19(29-23(36)30-25(4,5)6)22(35)31-12-14-16(26(14,7)8)17(31)21(34)28-15(11-13-9-10-13)18(32)20(27)33;2*1-13(2)28-24(36)30-20(25(3,4)5)23(35)31-12-15-17(26(15,6)7)18(31)22(34)29-16(19(32)21(27)33)11-14-9-8-10-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37);2*13-17,19H,9-12H2,1-8H3,(H2,27,33)(H,28,34)(H2,29,30,36);2*13-18,20H,8-12H2,1-7H3,(H2,27,33)(H,29,34)(H2,28,30,36)/t15-,16-,17-,18-,20+;14-,15+,16-,17-,19+;14-,15-,16-,17-,19+;15-,16+,17-,18-,20+;15-,16-,17-,18-,20+/m00000/s1.
What are the key properties of (1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2R)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2R)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2R)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2R)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 2542.33 g/mol, XLogP of 7.00, 42 rotatable bonds, 20 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2R)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2R)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 158483606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).