4-cyclopropyl-3-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid;methane;methyl 4-cyclopropyl-3-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoate

C55H92N6O14 — CID 158633953

About 4-cyclopropyl-3-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid;methane;methyl 4-cyclopropyl-3-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoate

4-cyclopropyl-3-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid;methane;methyl 4-cyclopropyl-3-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoate (PubChem CID 158633953) has the molecular formula C55H92N6O14 and a molecular weight of 1061.37 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid;methane;methyl 4-cyclopropyl-3-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoate.

Molecular Properties

• Compound Name: 4-cyclopropyl-3-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid;methane;methyl 4-cyclopropyl-3-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoate
• PubChem CID: 158633953
• Molecular Formula: C55H92N6O14
• Molecular Weight: 1061.37 g/mol
• Exact Mass: 1060.67
• IUPAC Name: 4-cyclopropyl-3-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid;methane;methyl 4-cyclopropyl-3-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoate
• SMILES: C.C.CC(C)(C)OC(=O)N[C@H](C(=O)N1CC2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(=O)O)C2(C)C)C(C)(C)C.COC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C27H43N3O7.C26H41N3O7.2CH4/c1-25(2,3)20(29-24(35)37-26(4,5)6)22(33)30-13-15-17(27(15,7)8)18(30)21(32)28-16(12-14-10-11-14)19(31)23(34)36-9;1-24(2,3)19(28-23(35)36-25(4,5)6)21(32)29-12-14-16(26(14,7)8)17(29)20(31)27-15(11-13-9-10-13)18(30)22(33)34;;/h14-18,20H,10-13H2,1-9H3,(H,28,32)(H,29,35);13-17,19H,9-12H2,1-8H3,(H,27,31)(H,28,35)(H,33,34);2*1H4/t15?,16?,17-,18-,20+;14?,15?,16-,17-,19+;;/m00../s1
• InChIKey: HZNOMVIMLDNCAN-SSZBJYEKSA-N
• XLogP: 6.06
• TPSA: 273.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.37
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid;methane;methyl 4-cyclopropyl-3-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoate?

The IUPAC name of 4-cyclopropyl-3-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid;methane;methyl 4-cyclopropyl-3-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoate (CID 158633953) is 4-cyclopropyl-3-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid;methane;methyl 4-cyclopropyl-3-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoate.

What is the SMILES notation for 4-cyclopropyl-3-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid;methane;methyl 4-cyclopropyl-3-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoate?

The canonical SMILES for 4-cyclopropyl-3-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid;methane;methyl 4-cyclopropyl-3-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoate is C.C.CC(C)(C)OC(=O)N[C@H](C(=O)N1CC2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(=O)O)C2(C)C)C(C)(C)C.COC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C.

What is the InChIKey of 4-cyclopropyl-3-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid;methane;methyl 4-cyclopropyl-3-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoate?

The InChIKey is HZNOMVIMLDNCAN-SSZBJYEKSA-N. The full InChI is InChI=1S/C27H43N3O7.C26H41N3O7.2CH4/c1-25(2,3)20(29-24(35)37-26(4,5)6)22(33)30-13-15-17(27(15,7)8)18(30)21(32)28-16(12-14-10-11-14)19(31)23(34)36-9;1-24(2,3)19(28-23(35)36-25(4,5)6)21(32)29-12-14-16(26(14,7)8)17(29)20(31)27-15(11-13-9-10-13)18(30)22(33)34;;/h14-18,20H,10-13H2,1-9H3,(H,28,32)(H,29,35);13-17,19H,9-12H2,1-8H3,(H,27,31)(H,28,35)(H,33,34);2*1H4/t15?,16?,17-,18-,20+;14?,15?,16-,17-,19+;;/m00../s1.

What are the key properties of 4-cyclopropyl-3-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid;methane;methyl 4-cyclopropyl-3-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoate?

4-cyclopropyl-3-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid;methane;methyl 4-cyclopropyl-3-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoate has a molecular weight of 1061.37 g/mol, XLogP of 6.06, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-3-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid;methane;methyl 4-cyclopropyl-3-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoate is sourced from PubChem (CID 158633953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).