(2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(1,3-benzoxazol-2-ylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol;(4S,7R)-3,3-dimethyl-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one;(3R)-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

C66H84N8O10 — CID 160666060

About (2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(1,3-benzoxazol-2-ylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol;(4S,7R)-3,3-dimethyl-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one;(3R)-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

(2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(1,3-benzoxazol-2-ylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol;(4S,7R)-3,3-dimethyl-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one;(3R)-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 160666060) has the molecular formula C66H84N8O10 and a molecular weight of 1149.44 g/mol. Its IUPAC name is (2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(1,3-benzoxazol-2-ylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol;(4S,7R)-3,3-dimethyl-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one;(3R)-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

• Compound Name: (2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(1,3-benzoxazol-2-ylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol;(4S,7R)-3,3-dimethyl-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one;(3R)-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
• PubChem CID: 160666060
• Molecular Formula: C66H84N8O10
• Molecular Weight: 1149.44 g/mol
• Exact Mass: 1148.63
• IUPAC Name: (2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(1,3-benzoxazol-2-ylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol;(4S,7R)-3,3-dimethyl-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one;(3R)-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
• SMILES: CC1(C)C2C(CO)NC[C@@H]21.CC1(C)C2C3CO[C@H](c4ccccc4)N3C(=O)[C@@H]21.CC1(C)C2[C@@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)N(C(=O)[C@@H](Nc3nc4ccccc4o3)C3CCCCC3)C[C@@H]21.O=C1C=CC2CO[C@H](c3ccccc3)N12
• InChI: InChI=1S/C31H41N5O5.C15H17NO2.C12H11NO2.C8H15NO/c1-31(2)19-16-36(25(23(19)31)28(39)33-21(26(37)27(32)38)15-17-9-8-10-17)29(40)24(18-11-4-3-5-12-18)35-30-34-20-13-6-7-14-22(20)41-30;1-15(2)11-10-8-18-14(9-6-4-3-5-7-9)16(10)13(17)12(11)15;14-11-7-6-10-8-15-12(13(10)11)9-4-2-1-3-5-9;1-8(2)5-3-9-6(4-10)7(5)8/h6-7,13-14,17-19,21,23-25H,3-5,8-12,15-16H2,1-2H3,(H2,32,38)(H,33,39)(H,34,35);3-7,10-12,14H,8H2,1-2H3;1-7,10,12H,8H2;5-7,9-10H,3-4H2,1-2H3/t19-,21?,23?,24-,25-;10?,11?,12-,14-;10?,12-;5-,6?,7?/m0110/s1
• InChIKey: RMHVGUNNNAAMDV-OTBIIANXSA-N
• XLogP: 7.30
• TPSA: 238.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1149.44
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(1,3-benzoxazol-2-ylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol;(4S,7R)-3,3-dimethyl-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one;(3R)-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?

The IUPAC name of (2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(1,3-benzoxazol-2-ylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol;(4S,7R)-3,3-dimethyl-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one;(3R)-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (CID 160666060) is (2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(1,3-benzoxazol-2-ylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol;(4S,7R)-3,3-dimethyl-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one;(3R)-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.

What is the SMILES notation for (2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(1,3-benzoxazol-2-ylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol;(4S,7R)-3,3-dimethyl-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one;(3R)-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?

The canonical SMILES for (2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(1,3-benzoxazol-2-ylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol;(4S,7R)-3,3-dimethyl-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one;(3R)-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is CC1(C)C2C(CO)NC[C@@H]21.CC1(C)C2C3CO[C@H](c4ccccc4)N3C(=O)[C@@H]21.CC1(C)C2[C@@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)N(C(=O)[C@@H](Nc3nc4ccccc4o3)C3CCCCC3)C[C@@H]21.O=C1C=CC2CO[C@H](c3ccccc3)N12.

What is the InChIKey of (2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(1,3-benzoxazol-2-ylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol;(4S,7R)-3,3-dimethyl-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one;(3R)-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?

The InChIKey is RMHVGUNNNAAMDV-OTBIIANXSA-N. The full InChI is InChI=1S/C31H41N5O5.C15H17NO2.C12H11NO2.C8H15NO/c1-31(2)19-16-36(25(23(19)31)28(39)33-21(26(37)27(32)38)15-17-9-8-10-17)29(40)24(18-11-4-3-5-12-18)35-30-34-20-13-6-7-14-22(20)41-30;1-15(2)11-10-8-18-14(9-6-4-3-5-7-9)16(10)13(17)12(11)15;14-11-7-6-10-8-15-12(13(10)11)9-4-2-1-3-5-9;1-8(2)5-3-9-6(4-10)7(5)8/h6-7,13-14,17-19,21,23-25H,3-5,8-12,15-16H2,1-2H3,(H2,32,38)(H,33,39)(H,34,35);3-7,10-12,14H,8H2,1-2H3;1-7,10,12H,8H2;5-7,9-10H,3-4H2,1-2H3/t19-,21?,23?,24-,25-;10?,11?,12-,14-;10?,12-;5-,6?,7?/m0110/s1.

What are the key properties of (2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(1,3-benzoxazol-2-ylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol;(4S,7R)-3,3-dimethyl-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one;(3R)-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?

(2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(1,3-benzoxazol-2-ylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol;(4S,7R)-3,3-dimethyl-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one;(3R)-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 1149.44 g/mol, XLogP of 7.30, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(1,3-benzoxazol-2-ylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol;(4S,7R)-3,3-dimethyl-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one;(3R)-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 160666060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).