(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(2S)-1-benzylsulfanyl-3-methylbutan-2-amine;(4S)-4-propan-2-yl-1,3-oxazolidin-2-one

C53H83N7O9S2 — CID 160645280

About (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(2S)-1-benzylsulfanyl-3-methylbutan-2-amine;(4S)-4-propan-2-yl-1,3-oxazolidin-2-one

(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(2S)-1-benzylsulfanyl-3-methylbutan-2-amine;(4S)-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 160645280) has the molecular formula C53H83N7O9S2 and a molecular weight of 1026.42 g/mol. Its IUPAC name is (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(2S)-1-benzylsulfanyl-3-methylbutan-2-amine;(4S)-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(2S)-1-benzylsulfanyl-3-methylbutan-2-amine;(4S)-4-propan-2-yl-1,3-oxazolidin-2-one
• PubChem CID: 160645280
• Molecular Formula: C53H83N7O9S2
• Molecular Weight: 1026.42 g/mol
• Exact Mass: 1025.57
• IUPAC Name: (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(2S)-1-benzylsulfanyl-3-methylbutan-2-amine;(4S)-4-propan-2-yl-1,3-oxazolidin-2-one
• SMILES: CC(C)[C@@H](CS(=O)(=O)Cc1ccccc1)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.CC(C)[C@H](N)CSCc1ccccc1.CC(C)[C@H]1COC(=O)N1
• InChI: InChI=1S/C35H53N5O7S.C12H19NS.C6H11NO2/c1-20(2)25(19-48(46,47)18-22-12-9-8-10-13-22)38-33(45)39-29(34(3,4)5)32(44)40-17-23-26(35(23,6)7)27(40)31(43)37-24(28(41)30(36)42)16-21-14-11-15-21;1-10(2)12(13)9-14-8-11-6-4-3-5-7-11;1-4(2)5-3-9-6(8)7-5/h8-10,12-13,20-21,23-27,29H,11,14-19H2,1-7H3,(H2,36,42)(H,37,43)(H2,38,39,45);3-7,10,12H,8-9,13H2,1-2H3;4-5H,3H2,1-2H3,(H,7,8)/t23-,24?,25+,26-,27-,29+;12-;5-/m011/s1
• InChIKey: RJRZNSZKAJFIJO-MXIRSJEXSA-N
• XLogP: 6.21
• TPSA: 249.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1026.42
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(2S)-1-benzylsulfanyl-3-methylbutan-2-amine;(4S)-4-propan-2-yl-1,3-oxazolidin-2-one?

The IUPAC name of (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(2S)-1-benzylsulfanyl-3-methylbutan-2-amine;(4S)-4-propan-2-yl-1,3-oxazolidin-2-one (CID 160645280) is (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(2S)-1-benzylsulfanyl-3-methylbutan-2-amine;(4S)-4-propan-2-yl-1,3-oxazolidin-2-one.

What is the SMILES notation for (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(2S)-1-benzylsulfanyl-3-methylbutan-2-amine;(4S)-4-propan-2-yl-1,3-oxazolidin-2-one?

The canonical SMILES for (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(2S)-1-benzylsulfanyl-3-methylbutan-2-amine;(4S)-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@@H](CS(=O)(=O)Cc1ccccc1)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.CC(C)[C@H](N)CSCc1ccccc1.CC(C)[C@H]1COC(=O)N1.

What is the InChIKey of (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(2S)-1-benzylsulfanyl-3-methylbutan-2-amine;(4S)-4-propan-2-yl-1,3-oxazolidin-2-one?

The InChIKey is RJRZNSZKAJFIJO-MXIRSJEXSA-N. The full InChI is InChI=1S/C35H53N5O7S.C12H19NS.C6H11NO2/c1-20(2)25(19-48(46,47)18-22-12-9-8-10-13-22)38-33(45)39-29(34(3,4)5)32(44)40-17-23-26(35(23,6)7)27(40)31(43)37-24(28(41)30(36)42)16-21-14-11-15-21;1-10(2)12(13)9-14-8-11-6-4-3-5-7-11;1-4(2)5-3-9-6(8)7-5/h8-10,12-13,20-21,23-27,29H,11,14-19H2,1-7H3,(H2,36,42)(H,37,43)(H2,38,39,45);3-7,10,12H,8-9,13H2,1-2H3;4-5H,3H2,1-2H3,(H,7,8)/t23-,24?,25+,26-,27-,29+;12-;5-/m011/s1.

What are the key properties of (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(2S)-1-benzylsulfanyl-3-methylbutan-2-amine;(4S)-4-propan-2-yl-1,3-oxazolidin-2-one?

(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(2S)-1-benzylsulfanyl-3-methylbutan-2-amine;(4S)-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 1026.42 g/mol, XLogP of 6.21, 20 rotatable bonds, 6 hydrogen bond donors, and 11 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)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(2S)-1-benzylsulfanyl-3-methylbutan-2-amine;(4S)-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 160645280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).