(1S,2S,5R)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dichloro-N-[1-cyclopropyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C36H51Cl2N7O7 — CID 10395376

About (1S,2S,5R)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dichloro-N-[1-cyclopropyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1S,2S,5R)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dichloro-N-[1-cyclopropyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 10395376) has the molecular formula C36H51Cl2N7O7 and a molecular weight of 764.75 g/mol. Its IUPAC name is (1S,2S,5R)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dichloro-N-[1-cyclopropyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,5R)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dichloro-N-[1-cyclopropyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 10395376
• Molecular Formula: C36H51Cl2N7O7
• Molecular Weight: 764.75 g/mol
• Exact Mass: 763.32
• IUPAC Name: (1S,2S,5R)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dichloro-N-[1-cyclopropyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CN(C)C(=O)C(NC(=O)CNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C2(Cl)Cl)c1ccccc1
• InChI: InChI=1S/C36H51Cl2N7O7/c1-34(2,3)28(42-33(52)43-35(4,5)6)32(51)45-18-21-24(36(21,37)38)26(45)29(48)40-22(16-19-14-15-19)27(47)30(49)39-17-23(46)41-25(31(50)44(7)8)20-12-10-9-11-13-20/h9-13,19,21-22,24-26,28H,14-18H2,1-8H3,(H,39,49)(H,40,48)(H,41,46)(H2,42,43,52)/t21-,22?,24-,25?,26-,28+/m0/s1
• InChIKey: DENGUWICQZPCLE-CKEXFVCLSA-N
• XLogP: 2.05
• TPSA: 186.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	764.75
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dichloro-N-[1-cyclopropyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1S,2S,5R)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dichloro-N-[1-cyclopropyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 10395376) is (1S,2S,5R)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dichloro-N-[1-cyclopropyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1S,2S,5R)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dichloro-N-[1-cyclopropyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1S,2S,5R)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dichloro-N-[1-cyclopropyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is CN(C)C(=O)C(NC(=O)CNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C2(Cl)Cl)c1ccccc1.

What is the InChIKey of (1S,2S,5R)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dichloro-N-[1-cyclopropyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is DENGUWICQZPCLE-CKEXFVCLSA-N. The full InChI is InChI=1S/C36H51Cl2N7O7/c1-34(2,3)28(42-33(52)43-35(4,5)6)32(51)45-18-21-24(36(21,37)38)26(45)29(48)40-22(16-19-14-15-19)27(47)30(49)39-17-23(46)41-25(31(50)44(7)8)20-12-10-9-11-13-20/h9-13,19,21-22,24-26,28H,14-18H2,1-8H3,(H,39,49)(H,40,48)(H,41,46)(H2,42,43,52)/t21-,22?,24-,25?,26-,28+/m0/s1.

What are the key properties of (1S,2S,5R)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dichloro-N-[1-cyclopropyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1S,2S,5R)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dichloro-N-[1-cyclopropyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 764.75 g/mol, XLogP of 2.05, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dichloro-N-[1-cyclopropyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 10395376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).