tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-(3-but-3-enyl-11,11-dimethyl-4,5,9-trioxododecanoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;dichloromethane

C40H56Cl2N2O7 — CID 123494593

About tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-(3-but-3-enyl-11,11-dimethyl-4,5,9-trioxododecanoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;dichloromethane

tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-(3-but-3-enyl-11,11-dimethyl-4,5,9-trioxododecanoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;dichloromethane (PubChem CID 123494593) has the molecular formula C40H56Cl2N2O7 and a molecular weight of 747.80 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-(3-but-3-enyl-11,11-dimethyl-4,5,9-trioxododecanoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;dichloromethane.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-(3-but-3-enyl-11,11-dimethyl-4,5,9-trioxododecanoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;dichloromethane
• PubChem CID: 123494593
• Molecular Formula: C40H56Cl2N2O7
• Molecular Weight: 747.80 g/mol
• Exact Mass: 746.35
• IUPAC Name: tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-(3-but-3-enyl-11,11-dimethyl-4,5,9-trioxododecanoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;dichloromethane
• SMILES: C=CCCC(CC(=O)[C@@H]1[C@H]2C[C@H]2CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1Cc2ccccc2C1)C(=O)C(=O)CCCC(=O)CC(C)(C)C.ClCCl
• InChI: InChI=1S/C39H54N2O7.CH2Cl2/c1-8-9-13-26(35(45)31(43)17-12-16-29(42)22-38(2,3)4)21-32(44)34-30-20-28(30)23-41(34)36(46)33(40-37(47)48-39(5,6)7)27-18-24-14-10-11-15-25(24)19-27;2-1-3/h8,10-11,14-15,26-28,30,33-34H,1,9,12-13,16-23H2,2-7H3,(H,40,47);1H2/t26?,28-,30-,33-,34-;/m0./s1
• InChIKey: ONFQAVSVUGVOAG-KGQWSGFPSA-N
• XLogP: 7.42
• TPSA: 126.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.80
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-(3-but-3-enyl-11,11-dimethyl-4,5,9-trioxododecanoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;dichloromethane?

The IUPAC name of tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-(3-but-3-enyl-11,11-dimethyl-4,5,9-trioxododecanoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;dichloromethane (CID 123494593) is tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-(3-but-3-enyl-11,11-dimethyl-4,5,9-trioxododecanoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;dichloromethane.

What is the SMILES notation for tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-(3-but-3-enyl-11,11-dimethyl-4,5,9-trioxododecanoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;dichloromethane?

The canonical SMILES for tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-(3-but-3-enyl-11,11-dimethyl-4,5,9-trioxododecanoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;dichloromethane is C=CCCC(CC(=O)[C@@H]1[C@H]2C[C@H]2CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1Cc2ccccc2C1)C(=O)C(=O)CCCC(=O)CC(C)(C)C.ClCCl.

What is the InChIKey of tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-(3-but-3-enyl-11,11-dimethyl-4,5,9-trioxododecanoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;dichloromethane?

The InChIKey is ONFQAVSVUGVOAG-KGQWSGFPSA-N. The full InChI is InChI=1S/C39H54N2O7.CH2Cl2/c1-8-9-13-26(35(45)31(43)17-12-16-29(42)22-38(2,3)4)21-32(44)34-30-20-28(30)23-41(34)36(46)33(40-37(47)48-39(5,6)7)27-18-24-14-10-11-15-25(24)19-27;2-1-3/h8,10-11,14-15,26-28,30,33-34H,1,9,12-13,16-23H2,2-7H3,(H,40,47);1H2/t26?,28-,30-,33-,34-;/m0./s1.

What are the key properties of tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-(3-but-3-enyl-11,11-dimethyl-4,5,9-trioxododecanoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;dichloromethane?

tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-(3-but-3-enyl-11,11-dimethyl-4,5,9-trioxododecanoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;dichloromethane has a molecular weight of 747.80 g/mol, XLogP of 7.42, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-(3-but-3-enyl-11,11-dimethyl-4,5,9-trioxododecanoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;dichloromethane is sourced from PubChem (CID 123494593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).