tert-butyl N-[(1S)-2-[(4R)-2-[[4-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-cyclopropyl-3,4-dioxobutan-2-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate

C39H58N6O9 — CID 58909053

About tert-butyl N-[(1S)-2-[(4R)-2-[[4-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-cyclopropyl-3,4-dioxobutan-2-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate

tert-butyl N-[(1S)-2-[(4R)-2-[[4-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-cyclopropyl-3,4-dioxobutan-2-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 58909053) has the molecular formula C39H58N6O9 and a molecular weight of 754.93 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(4R)-2-[[4-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-cyclopropyl-3,4-dioxobutan-2-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-2-[(4R)-2-[[4-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-cyclopropyl-3,4-dioxobutan-2-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• PubChem CID: 58909053
• Molecular Formula: C39H58N6O9
• Molecular Weight: 754.93 g/mol
• Exact Mass: 754.43
• IUPAC Name: tert-butyl N-[(1S)-2-[(4R)-2-[[4-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-cyclopropyl-3,4-dioxobutan-2-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H](OC(C)(C)C)CC1C(=O)NC(CC1CC1)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C39H58N6O9/c1-38(2,3)53-26-20-28(45(22-26)36(51)31(25-15-11-8-12-16-25)44-37(52)54-39(4,5)6)34(49)42-27(19-23-17-18-23)32(47)35(50)41-21-29(46)43-30(33(40)48)24-13-9-7-10-14-24/h7,9-10,13-14,23,25-28,30-31H,8,11-12,15-22H2,1-6H3,(H2,40,48)(H,41,50)(H,42,49)(H,43,46)(H,44,52)/t26-,27?,28?,30+,31+/m1/s1
• InChIKey: HVBAGHCDFSZDQZ-AJPYCALCSA-N
• XLogP: 2.56
• TPSA: 215.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	754.93
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(4R)-2-[[4-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-cyclopropyl-3,4-dioxobutan-2-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-2-[(4R)-2-[[4-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-cyclopropyl-3,4-dioxobutan-2-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 58909053) is tert-butyl N-[(1S)-2-[(4R)-2-[[4-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-cyclopropyl-3,4-dioxobutan-2-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-2-[(4R)-2-[[4-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-cyclopropyl-3,4-dioxobutan-2-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-2-[(4R)-2-[[4-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-cyclopropyl-3,4-dioxobutan-2-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H](OC(C)(C)C)CC1C(=O)NC(CC1CC1)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)c1ccccc1)C1CCCCC1.

What is the InChIKey of tert-butyl N-[(1S)-2-[(4R)-2-[[4-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-cyclopropyl-3,4-dioxobutan-2-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The InChIKey is HVBAGHCDFSZDQZ-AJPYCALCSA-N. The full InChI is InChI=1S/C39H58N6O9/c1-38(2,3)53-26-20-28(45(22-26)36(51)31(25-15-11-8-12-16-25)44-37(52)54-39(4,5)6)34(49)42-27(19-23-17-18-23)32(47)35(50)41-21-29(46)43-30(33(40)48)24-13-9-7-10-14-24/h7,9-10,13-14,23,25-28,30-31H,8,11-12,15-22H2,1-6H3,(H2,40,48)(H,41,50)(H,42,49)(H,43,46)(H,44,52)/t26-,27?,28?,30+,31+/m1/s1.

What are the key properties of tert-butyl N-[(1S)-2-[(4R)-2-[[4-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-cyclopropyl-3,4-dioxobutan-2-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

tert-butyl N-[(1S)-2-[(4R)-2-[[4-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-cyclopropyl-3,4-dioxobutan-2-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 754.93 g/mol, XLogP of 2.56, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-2-[(4R)-2-[[4-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-cyclopropyl-3,4-dioxobutan-2-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 58909053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).