(2S)-2-[(2-aminoacetyl)amino]-N,N-dimethyl-2-phenylacetamide;tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S)-2-[[4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-(oxetan-3-yl)-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;3-[[(1R,2S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-hydroxy-4-(oxetan-3-yl)butanoic acid;hydrochloride

C80H121ClN12O19 — CID 157148128

About (2S)-2-[(2-aminoacetyl)amino]-N,N-dimethyl-2-phenylacetamide;tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S)-2-[[4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-(oxetan-3-yl)-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;3-[[(1R,2S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-hydroxy-4-(oxetan-3-yl)butanoic acid;hydrochloride

(2S)-2-[(2-aminoacetyl)amino]-N,N-dimethyl-2-phenylacetamide;tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S)-2-[[4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-(oxetan-3-yl)-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;3-[[(1R,2S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-hydroxy-4-(oxetan-3-yl)butanoic acid;hydrochloride (PubChem CID 157148128) has the molecular formula C80H121ClN12O19 and a molecular weight of 1590.37 g/mol. Its IUPAC name is (2S)-2-[(2-aminoacetyl)amino]-N,N-dimethyl-2-phenylacetamide;tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S)-2-[[4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-(oxetan-3-yl)-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;3-[[(1R,2S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-hydroxy-4-(oxetan-3-yl)butanoic acid;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2-[(2-aminoacetyl)amino]-N,N-dimethyl-2-phenylacetamide;tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S)-2-[[4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-(oxetan-3-yl)-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;3-[[(1R,2S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-hydroxy-4-(oxetan-3-yl)butanoic acid;hydrochloride
• PubChem CID: 157148128
• Molecular Formula: C80H121ClN12O19
• Molecular Weight: 1590.37 g/mol
• Exact Mass: 1588.86
• IUPAC Name: (2S)-2-[(2-aminoacetyl)amino]-N,N-dimethyl-2-phenylacetamide;tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S)-2-[[4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-(oxetan-3-yl)-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;3-[[(1R,2S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-hydroxy-4-(oxetan-3-yl)butanoic acid;hydrochloride
• SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)N1CC2[C@@H]([C@H]1C(=O)NC(CC1COC1)C(O)C(=O)O)C2(C)C)C1CCCCC1.CN(C)C(=O)[C@@H](NC(=O)CN)c1ccccc1.CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)C(CC1COC1)NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)c1ccccc1.Cl
• InChI: InChI=1S/C40H58N6O9.C28H45N3O8.C12H17N3O2.ClH/c1-39(2,3)55-38(53)44-31(25-16-12-9-13-17-25)37(52)46-20-26-29(40(26,4)5)32(46)34(49)42-27(18-23-21-54-22-23)33(48)35(50)41-19-28(47)43-30(36(51)45(6)7)24-14-10-8-11-15-24;1-27(2,3)39-26(37)30-20(16-9-7-6-8-10-16)24(34)31-12-17-19(28(17,4)5)21(31)23(33)29-18(22(32)25(35)36)11-15-13-38-14-15;1-15(2)12(17)11(14-10(16)8-13)9-6-4-3-5-7-9;/h8,10-11,14-15,23,25-27,29-32H,9,12-13,16-22H2,1-7H3,(H,41,50)(H,42,49)(H,43,47)(H,44,53);15-22,32H,6-14H2,1-5H3,(H,29,33)(H,30,37)(H,35,36);3-7,11H,8,13H2,1-2H3,(H,14,16);1H/t26?,27?,29-,30-,31-,32-;17?,18?,19-,20-,21-,22?;11-;/m000./s1
• InChIKey: YLJMUVUHJHTPOC-JJBRHTBCSA-N
• XLogP: 4.32
• TPSA: 422.48 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 27
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1590.37
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-aminoacetyl)amino]-N,N-dimethyl-2-phenylacetamide;tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S)-2-[[4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-(oxetan-3-yl)-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;3-[[(1R,2S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-hydroxy-4-(oxetan-3-yl)butanoic acid;hydrochloride?

The IUPAC name of (2S)-2-[(2-aminoacetyl)amino]-N,N-dimethyl-2-phenylacetamide;tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S)-2-[[4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-(oxetan-3-yl)-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;3-[[(1R,2S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-hydroxy-4-(oxetan-3-yl)butanoic acid;hydrochloride (CID 157148128) is (2S)-2-[(2-aminoacetyl)amino]-N,N-dimethyl-2-phenylacetamide;tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S)-2-[[4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-(oxetan-3-yl)-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;3-[[(1R,2S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-hydroxy-4-(oxetan-3-yl)butanoic acid;hydrochloride.

What is the SMILES notation for (2S)-2-[(2-aminoacetyl)amino]-N,N-dimethyl-2-phenylacetamide;tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S)-2-[[4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-(oxetan-3-yl)-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;3-[[(1R,2S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-hydroxy-4-(oxetan-3-yl)butanoic acid;hydrochloride?

The canonical SMILES for (2S)-2-[(2-aminoacetyl)amino]-N,N-dimethyl-2-phenylacetamide;tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S)-2-[[4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-(oxetan-3-yl)-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;3-[[(1R,2S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-hydroxy-4-(oxetan-3-yl)butanoic acid;hydrochloride is CC(C)(C)OC(=O)N[C@H](C(=O)N1CC2[C@@H]([C@H]1C(=O)NC(CC1COC1)C(O)C(=O)O)C2(C)C)C1CCCCC1.CN(C)C(=O)[C@@H](NC(=O)CN)c1ccccc1.CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)C(CC1COC1)NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)c1ccccc1.Cl.

What is the InChIKey of (2S)-2-[(2-aminoacetyl)amino]-N,N-dimethyl-2-phenylacetamide;tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S)-2-[[4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-(oxetan-3-yl)-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;3-[[(1R,2S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-hydroxy-4-(oxetan-3-yl)butanoic acid;hydrochloride?

The InChIKey is YLJMUVUHJHTPOC-JJBRHTBCSA-N. The full InChI is InChI=1S/C40H58N6O9.C28H45N3O8.C12H17N3O2.ClH/c1-39(2,3)55-38(53)44-31(25-16-12-9-13-17-25)37(52)46-20-26-29(40(26,4)5)32(46)34(49)42-27(18-23-21-54-22-23)33(48)35(50)41-19-28(47)43-30(36(51)45(6)7)24-14-10-8-11-15-24;1-27(2,3)39-26(37)30-20(16-9-7-6-8-10-16)24(34)31-12-17-19(28(17,4)5)21(31)23(33)29-18(22(32)25(35)36)11-15-13-38-14-15;1-15(2)12(17)11(14-10(16)8-13)9-6-4-3-5-7-9;/h8,10-11,14-15,23,25-27,29-32H,9,12-13,16-22H2,1-7H3,(H,41,50)(H,42,49)(H,43,47)(H,44,53);15-22,32H,6-14H2,1-5H3,(H,29,33)(H,30,37)(H,35,36);3-7,11H,8,13H2,1-2H3,(H,14,16);1H/t26?,27?,29-,30-,31-,32-;17?,18?,19-,20-,21-,22?;11-;/m000./s1.

What are the key properties of (2S)-2-[(2-aminoacetyl)amino]-N,N-dimethyl-2-phenylacetamide;tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S)-2-[[4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-(oxetan-3-yl)-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;3-[[(1R,2S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-hydroxy-4-(oxetan-3-yl)butanoic acid;hydrochloride?

(2S)-2-[(2-aminoacetyl)amino]-N,N-dimethyl-2-phenylacetamide;tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S)-2-[[4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-(oxetan-3-yl)-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;3-[[(1R,2S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-hydroxy-4-(oxetan-3-yl)butanoic acid;hydrochloride has a molecular weight of 1590.37 g/mol, XLogP of 4.32, 27 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-aminoacetyl)amino]-N,N-dimethyl-2-phenylacetamide;tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S)-2-[[4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-(oxetan-3-yl)-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;3-[[(1R,2S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-hydroxy-4-(oxetan-3-yl)butanoic acid;hydrochloride is sourced from PubChem (CID 157148128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).