(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]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-[[(2S)-3-methyl-1-oxo-1-pyridin-3-ylbutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C63H92N12O12S — CID 159115546

About (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]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-[[(2S)-3-methyl-1-oxo-1-pyridin-3-ylbutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]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-[[(2S)-3-methyl-1-oxo-1-pyridin-3-ylbutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 159115546) has the molecular formula C63H92N12O12S and a molecular weight of 1241.57 g/mol. Its IUPAC name is (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]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-[[(2S)-3-methyl-1-oxo-1-pyridin-3-ylbutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]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-[[(2S)-3-methyl-1-oxo-1-pyridin-3-ylbutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 159115546
• Molecular Formula: C63H92N12O12S
• Molecular Weight: 1241.57 g/mol
• Exact Mass: 1240.67
• IUPAC Name: (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]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-[[(2S)-3-methyl-1-oxo-1-pyridin-3-ylbutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(=O)c1cccnc1.CC(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(=O)c1nccs1
• InChI: InChI=1S/C32H46N6O6.C31H46N6O6S/c1-16(2)22(24(39)18-9-8-12-34-14-18)36-30(44)37-26(31(3,4)5)29(43)38-15-19-21(32(19,6)7)23(38)28(42)35-20(13-17-10-11-17)25(40)27(33)41;1-15(2)20(23(39)27-33-11-12-44-27)35-29(43)36-24(30(3,4)5)28(42)37-14-17-19(31(17,6)7)21(37)26(41)34-18(22(38)25(32)40)13-16-9-8-10-16/h8-9,12,14,16-17,19-23,26H,10-11,13,15H2,1-7H3,(H2,33,41)(H,35,42)(H2,36,37,44);11-12,15-21,24H,8-10,13-14H2,1-7H3,(H2,32,40)(H,34,41)(H2,35,36,43)/t19-,20?,21-,22-,23-,26+;17-,18?,19-,20-,21-,24+/m00/s1
• InChIKey: KFALZLGNEYDKPP-WTRXJAQZSA-N
• XLogP: 4.10
• TPSA: 361.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1241.57
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]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-[[(2S)-3-methyl-1-oxo-1-pyridin-3-ylbutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]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-[[(2S)-3-methyl-1-oxo-1-pyridin-3-ylbutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 159115546) is (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]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-[[(2S)-3-methyl-1-oxo-1-pyridin-3-ylbutan-2-yl]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-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]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-[[(2S)-3-methyl-1-oxo-1-pyridin-3-ylbutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]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-[[(2S)-3-methyl-1-oxo-1-pyridin-3-ylbutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(=O)c1cccnc1.CC(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(=O)c1nccs1.

What is the InChIKey of (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]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-[[(2S)-3-methyl-1-oxo-1-pyridin-3-ylbutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is KFALZLGNEYDKPP-WTRXJAQZSA-N. The full InChI is InChI=1S/C32H46N6O6.C31H46N6O6S/c1-16(2)22(24(39)18-9-8-12-34-14-18)36-30(44)37-26(31(3,4)5)29(43)38-15-19-21(32(19,6)7)23(38)28(42)35-20(13-17-10-11-17)25(40)27(33)41;1-15(2)20(23(39)27-33-11-12-44-27)35-29(43)36-24(30(3,4)5)28(42)37-14-17-19(31(17,6)7)21(37)26(41)34-18(22(38)25(32)40)13-16-9-8-10-16/h8-9,12,14,16-17,19-23,26H,10-11,13,15H2,1-7H3,(H2,33,41)(H,35,42)(H2,36,37,44);11-12,15-21,24H,8-10,13-14H2,1-7H3,(H2,32,40)(H,34,41)(H2,35,36,43)/t19-,20?,21-,22-,23-,26+;17-,18?,19-,20-,21-,24+/m00/s1.

What are the key properties of (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]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-[[(2S)-3-methyl-1-oxo-1-pyridin-3-ylbutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]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-[[(2S)-3-methyl-1-oxo-1-pyridin-3-ylbutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 1241.57 g/mol, XLogP of 4.10, 24 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]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-[[(2S)-3-methyl-1-oxo-1-pyridin-3-ylbutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 159115546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).