tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C37H54N6O8 — CID 10101316

About tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 10101316) has the molecular formula C37H54N6O8 and a molecular weight of 710.87 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 10101316
• Molecular Formula: C37H54N6O8
• Molecular Weight: 710.87 g/mol
• Exact Mass: 710.40
• IUPAC Name: tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1)C2(C)C
• InChI: InChI=1S/C37H54N6O8/c1-20(2)27(41-35(50)51-36(3,4)5)34(49)43-19-23-26(37(23,6)7)29(43)31(46)39-24(17-21-15-16-21)30(45)32(47)38-18-25(44)40-28(33(48)42(8)9)22-13-11-10-12-14-22/h10-14,20-21,23-24,26-29H,15-19H2,1-9H3,(H,38,47)(H,39,46)(H,40,44)(H,41,50)/t23-,24?,26-,27-,28-,29-/m0/s1
• InChIKey: XTETXOFHOPOBBR-PLKFHXQFSA-N
• XLogP: 1.93
• TPSA: 183.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	710.87
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[(1R,2S,5S)-2-[[1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 10101316) is tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1)C2(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is XTETXOFHOPOBBR-PLKFHXQFSA-N. The full InChI is InChI=1S/C37H54N6O8/c1-20(2)27(41-35(50)51-36(3,4)5)34(49)43-19-23-26(37(23,6)7)29(43)31(46)39-24(17-21-15-16-21)30(45)32(47)38-18-25(44)40-28(33(48)42(8)9)22-13-11-10-12-14-22/h10-14,20-21,23-24,26-29H,15-19H2,1-9H3,(H,38,47)(H,39,46)(H,40,44)(H,41,50)/t23-,24?,26-,27-,28-,29-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 710.87 g/mol, XLogP of 1.93, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 10101316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).