(2S)-3-[(2S)-2-(acetylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C36H51N7O8 — CID 58606291

About (2S)-3-[(2S)-2-(acetylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(2S)-3-[(2S)-2-(acetylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58606291) has the molecular formula C36H51N7O8 and a molecular weight of 709.85 g/mol. Its IUPAC name is (2S)-3-[(2S)-2-(acetylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-3-[(2S)-2-(acetylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58606291
• Molecular Formula: C36H51N7O8
• Molecular Weight: 709.85 g/mol
• Exact Mass: 709.38
• IUPAC Name: (2S)-3-[(2S)-2-(acetylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(=O)NC(=O)N[C@H](C(=O)N1CC2C([C@H]1C(=O)NC(CC1CC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1)C2(C)C)C(C)(C)C
• InChI: InChI=1S/C36H51N7O8/c1-19(44)38-34(51)41-29(35(2,3)4)33(50)43-18-22-25(36(22,5)6)27(43)30(47)39-23(16-20-14-15-20)28(46)31(48)37-17-24(45)40-26(32(49)42(7)8)21-12-10-9-11-13-21/h9-13,20,22-23,25-27,29H,14-18H2,1-8H3,(H,37,48)(H,39,47)(H,40,45)(H2,38,41,44,51)/t22?,23?,25?,26-,27-,29+/m0/s1
• InChIKey: VINDNXFKNHBASV-JRQFWBKCSA-N
• XLogP: 0.65
• TPSA: 203.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	709.85
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2S)-2-(acetylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (2S)-3-[(2S)-2-(acetylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58606291) is (2S)-3-[(2S)-2-(acetylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (2S)-3-[(2S)-2-(acetylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (2S)-3-[(2S)-2-(acetylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(=O)NC(=O)N[C@H](C(=O)N1CC2C([C@H]1C(=O)NC(CC1CC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1)C2(C)C)C(C)(C)C.

What is the InChIKey of (2S)-3-[(2S)-2-(acetylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is VINDNXFKNHBASV-JRQFWBKCSA-N. The full InChI is InChI=1S/C36H51N7O8/c1-19(44)38-34(51)41-29(35(2,3)4)33(50)43-18-22-25(36(22,5)6)27(43)30(47)39-23(16-20-14-15-20)28(46)31(48)37-17-24(45)40-26(32(49)42(7)8)21-12-10-9-11-13-21/h9-13,20,22-23,25-27,29H,14-18H2,1-8H3,(H,37,48)(H,39,47)(H,40,45)(H2,38,41,44,51)/t22?,23?,25?,26-,27-,29+/m0/s1.

What are the key properties of (2S)-3-[(2S)-2-(acetylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(2S)-3-[(2S)-2-(acetylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 709.85 g/mol, XLogP of 0.65, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(2S)-2-(acetylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58606291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).