(2R)-N,3-dimethylbutan-2-amine;methyl formate;methyl N-[1-[2-[[[(Z)-1-[6-[4-[2-[(8S)-7-formyl-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C49H68N8O9 — CID 144563602

About (2R)-N,3-dimethylbutan-2-amine;methyl formate;methyl N-[1-[2-[[[(Z)-1-[6-[4-[2-[(8S)-7-formyl-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

(2R)-N,3-dimethylbutan-2-amine;methyl formate;methyl N-[1-[2-[[[(Z)-1-[6-[4-[2-[(8S)-7-formyl-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 144563602) has the molecular formula C49H68N8O9 and a molecular weight of 913.13 g/mol. Its IUPAC name is (2R)-N,3-dimethylbutan-2-amine;methyl formate;methyl N-[1-[2-[[[(Z)-1-[6-[4-[2-[(8S)-7-formyl-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: (2R)-N,3-dimethylbutan-2-amine;methyl formate;methyl N-[1-[2-[[[(Z)-1-[6-[4-[2-[(8S)-7-formyl-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 144563602
• Molecular Formula: C49H68N8O9
• Molecular Weight: 913.13 g/mol
• Exact Mass: 912.51
• IUPAC Name: (2R)-N,3-dimethylbutan-2-amine;methyl formate;methyl N-[1-[2-[[[(Z)-1-[6-[4-[2-[(8S)-7-formyl-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C=N/C=C(\NCC1CCCN1C(=O)C(NC(=O)OC)C(C)C)c1ccc(-c2ccc(-c3cnc([C@@H]4CC5(CN4C=O)OCCO5)[nH]3)cc2)c2c1C1CCC2O1.CN[C@H](C)C(C)C.COC=O
• InChI: InChI=1S/C41H49N7O7.C6H15N.C2H4O2/c1-24(2)37(46-40(51)52-4)39(50)48-15-5-6-27(48)19-43-31(20-42-3)29-12-11-28(35-33-13-14-34(55-33)36(29)35)25-7-9-26(10-8-25)30-21-44-38(45-30)32-18-41(22-47(32)23-49)53-16-17-54-41;1-5(2)6(3)7-4;1-4-2-3/h7-12,20-21,23-24,27,32-34,37,43H,3,5-6,13-19,22H2,1-2,4H3,(H,44,45)(H,46,51);5-7H,1-4H3;2H,1H3/b31-20-;;/t27?,32-,33?,34?,37?;6-;/m01./s1
• InChIKey: WUWZIOWNDMNEMG-HEBQPIRYSA-N
• XLogP: 6.30
• TPSA: 198.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.13
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N,3-dimethylbutan-2-amine;methyl formate;methyl N-[1-[2-[[[(Z)-1-[6-[4-[2-[(8S)-7-formyl-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of (2R)-N,3-dimethylbutan-2-amine;methyl formate;methyl N-[1-[2-[[[(Z)-1-[6-[4-[2-[(8S)-7-formyl-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 144563602) is (2R)-N,3-dimethylbutan-2-amine;methyl formate;methyl N-[1-[2-[[[(Z)-1-[6-[4-[2-[(8S)-7-formyl-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for (2R)-N,3-dimethylbutan-2-amine;methyl formate;methyl N-[1-[2-[[[(Z)-1-[6-[4-[2-[(8S)-7-formyl-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for (2R)-N,3-dimethylbutan-2-amine;methyl formate;methyl N-[1-[2-[[[(Z)-1-[6-[4-[2-[(8S)-7-formyl-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C=N/C=C(\NCC1CCCN1C(=O)C(NC(=O)OC)C(C)C)c1ccc(-c2ccc(-c3cnc([C@@H]4CC5(CN4C=O)OCCO5)[nH]3)cc2)c2c1C1CCC2O1.CN[C@H](C)C(C)C.COC=O.

What is the InChIKey of (2R)-N,3-dimethylbutan-2-amine;methyl formate;methyl N-[1-[2-[[[(Z)-1-[6-[4-[2-[(8S)-7-formyl-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is WUWZIOWNDMNEMG-HEBQPIRYSA-N. The full InChI is InChI=1S/C41H49N7O7.C6H15N.C2H4O2/c1-24(2)37(46-40(51)52-4)39(50)48-15-5-6-27(48)19-43-31(20-42-3)29-12-11-28(35-33-13-14-34(55-33)36(29)35)25-7-9-26(10-8-25)30-21-44-38(45-30)32-18-41(22-47(32)23-49)53-16-17-54-41;1-5(2)6(3)7-4;1-4-2-3/h7-12,20-21,23-24,27,32-34,37,43H,3,5-6,13-19,22H2,1-2,4H3,(H,44,45)(H,46,51);5-7H,1-4H3;2H,1H3/b31-20-;;/t27?,32-,33?,34?,37?;6-;/m01./s1.

What are the key properties of (2R)-N,3-dimethylbutan-2-amine;methyl formate;methyl N-[1-[2-[[[(Z)-1-[6-[4-[2-[(8S)-7-formyl-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

(2R)-N,3-dimethylbutan-2-amine;methyl formate;methyl N-[1-[2-[[[(Z)-1-[6-[4-[2-[(8S)-7-formyl-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 913.13 g/mol, XLogP of 6.30, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N,3-dimethylbutan-2-amine;methyl formate;methyl N-[1-[2-[[[(Z)-1-[6-[4-[2-[(8S)-7-formyl-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 144563602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).