tert-butyl (2S)-2-[[(1S)-2-[(1S,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate

C36H51N5O7 — CID 143363446

About tert-butyl (2S)-2-[[(1S)-2-[(1S,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate

tert-butyl (2S)-2-[[(1S)-2-[(1S,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate (PubChem CID 143363446) has the molecular formula C36H51N5O7 and a molecular weight of 665.83 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(1S)-2-[(1S,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(1S)-2-[(1S,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate
• PubChem CID: 143363446
• Molecular Formula: C36H51N5O7
• Molecular Weight: 665.83 g/mol
• Exact Mass: 665.38
• IUPAC Name: tert-butyl (2S)-2-[[(1S)-2-[(1S,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate
• SMILES: CC1[C@H]2[C@@H]1CN(C(=O)[C@@H](NC(=O)N[C@H](C(=O)OC(C)(C)C)C(C)(C)C)C1Cc3ccccc3C1)[C@@H]2C(=O)NC(CC1CC1)C(=O)C(N)=O
• InChI: InChI=1S/C36H51N5O7/c1-18-23-17-41(27(25(18)23)31(44)38-24(14-19-12-13-19)28(42)30(37)43)32(45)26(22-15-20-10-8-9-11-21(20)16-22)39-34(47)40-29(35(2,3)4)33(46)48-36(5,6)7/h8-11,18-19,22-27,29H,12-17H2,1-7H3,(H2,37,43)(H,38,44)(H2,39,40,47)/t18?,23-,24?,25+,26+,27+,29-/m1/s1
• InChIKey: PEAXXWBZLIKQJA-WHZDKTHPSA-N
• XLogP: 2.26
• TPSA: 177.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.83
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(1S)-2-[(1S,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate?

The IUPAC name of tert-butyl (2S)-2-[[(1S)-2-[(1S,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate (CID 143363446) is tert-butyl (2S)-2-[[(1S)-2-[(1S,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate.

What is the SMILES notation for tert-butyl (2S)-2-[[(1S)-2-[(1S,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate?

The canonical SMILES for tert-butyl (2S)-2-[[(1S)-2-[(1S,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate is CC1[C@H]2[C@@H]1CN(C(=O)[C@@H](NC(=O)N[C@H](C(=O)OC(C)(C)C)C(C)(C)C)C1Cc3ccccc3C1)[C@@H]2C(=O)NC(CC1CC1)C(=O)C(N)=O.

What is the InChIKey of tert-butyl (2S)-2-[[(1S)-2-[(1S,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate?

The InChIKey is PEAXXWBZLIKQJA-WHZDKTHPSA-N. The full InChI is InChI=1S/C36H51N5O7/c1-18-23-17-41(27(25(18)23)31(44)38-24(14-19-12-13-19)28(42)30(37)43)32(45)26(22-15-20-10-8-9-11-21(20)16-22)39-34(47)40-29(35(2,3)4)33(46)48-36(5,6)7/h8-11,18-19,22-27,29H,12-17H2,1-7H3,(H2,37,43)(H,38,44)(H2,39,40,47)/t18?,23-,24?,25+,26+,27+,29-/m1/s1.

What are the key properties of tert-butyl (2S)-2-[[(1S)-2-[(1S,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate?

tert-butyl (2S)-2-[[(1S)-2-[(1S,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate has a molecular weight of 665.83 g/mol, XLogP of 2.26, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[(1S)-2-[(1S,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate is sourced from PubChem (CID 143363446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).