tert-butyl N-[(2S)-1-[2-[[4-[[2-(benzylamino)-2-oxoethyl]amino]-1-cyclopropyl-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C35H51N5O7 — CID 10146264

About tert-butyl N-[(2S)-1-[2-[[4-[[2-(benzylamino)-2-oxoethyl]amino]-1-cyclopropyl-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[2-[[4-[[2-(benzylamino)-2-oxoethyl]amino]-1-cyclopropyl-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 10146264) has the molecular formula C35H51N5O7 and a molecular weight of 653.82 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[2-[[4-[[2-(benzylamino)-2-oxoethyl]amino]-1-cyclopropyl-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[2-[[4-[[2-(benzylamino)-2-oxoethyl]amino]-1-cyclopropyl-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 10146264
• Molecular Formula: C35H51N5O7
• Molecular Weight: 653.82 g/mol
• Exact Mass: 653.38
• IUPAC Name: tert-butyl N-[(2S)-1-[2-[[4-[[2-(benzylamino)-2-oxoethyl]amino]-1-cyclopropyl-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)N1CC2C(C1C(=O)NC(CC1CC1)C(=O)C(=O)NCC(=O)NCc1ccccc1)C2(C)C)C(C)(C)C
• InChI: InChI=1S/C35H51N5O7/c1-33(2,3)28(39-32(46)47-34(4,5)6)31(45)40-19-22-25(35(22,7)8)26(40)29(43)38-23(16-20-14-15-20)27(42)30(44)37-18-24(41)36-17-21-12-10-9-11-13-21/h9-13,20,22-23,25-26,28H,14-19H2,1-8H3,(H,36,41)(H,37,44)(H,38,43)(H,39,46)/t22?,23?,25?,26?,28-/m1/s1
• InChIKey: YPMBNLYJHDZQEI-YEBNTKHUSA-N
• XLogP: 2.70
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.82
LogP ≤ 5	2.70
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 N-[(2S)-1-[2-[[4-[[2-(benzylamino)-2-oxoethyl]amino]-1-cyclopropyl-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[2-[[4-[[2-(benzylamino)-2-oxoethyl]amino]-1-cyclopropyl-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 10146264) is tert-butyl N-[(2S)-1-[2-[[4-[[2-(benzylamino)-2-oxoethyl]amino]-1-cyclopropyl-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[2-[[4-[[2-(benzylamino)-2-oxoethyl]amino]-1-cyclopropyl-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[2-[[4-[[2-(benzylamino)-2-oxoethyl]amino]-1-cyclopropyl-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)N1CC2C(C1C(=O)NC(CC1CC1)C(=O)C(=O)NCC(=O)NCc1ccccc1)C2(C)C)C(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[2-[[4-[[2-(benzylamino)-2-oxoethyl]amino]-1-cyclopropyl-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is YPMBNLYJHDZQEI-YEBNTKHUSA-N. The full InChI is InChI=1S/C35H51N5O7/c1-33(2,3)28(39-32(46)47-34(4,5)6)31(45)40-19-22-25(35(22,7)8)26(40)29(43)38-23(16-20-14-15-20)27(42)30(44)37-18-24(41)36-17-21-12-10-9-11-13-21/h9-13,20,22-23,25-26,28H,14-19H2,1-8H3,(H,36,41)(H,37,44)(H,38,43)(H,39,46)/t22?,23?,25?,26?,28-/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[2-[[4-[[2-(benzylamino)-2-oxoethyl]amino]-1-cyclopropyl-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[2-[[4-[[2-(benzylamino)-2-oxoethyl]amino]-1-cyclopropyl-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 653.82 g/mol, XLogP of 2.70, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[2-[[4-[[2-(benzylamino)-2-oxoethyl]amino]-1-cyclopropyl-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 10146264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).