tert-butyl N-[(2S)-1-[(2S,3S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C39H62N6O9 — CID 58909124

About tert-butyl N-[(2S)-1-[(2S,3S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,3S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 58909124) has the molecular formula C39H62N6O9 and a molecular weight of 758.96 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,3S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S,3S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58909124
• Molecular Formula: C39H62N6O9
• Molecular Weight: 758.96 g/mol
• Exact Mass: 758.46
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S,3S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCCC(NC(=O)[C@@H]1[C@@H](OC(C)(C)C)CCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C39H62N6O9/c1-13-14-20-25(30(47)33(49)40-23-27(46)42-28(34(50)44(11)12)24-18-16-15-17-19-24)41-32(48)29-26(53-38(5,6)7)21-22-45(29)35(51)31(37(2,3)4)43-36(52)54-39(8,9)10/h15-19,25-26,28-29,31H,13-14,20-23H2,1-12H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52)/t25?,26-,28?,29-,31+/m0/s1
• InChIKey: HJOAYNNGZCEEJR-XATBHIMSSA-N
• XLogP: 3.02
• TPSA: 192.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	758.96
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	4
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-[(2S)-1-[(2S,3S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S,3S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 58909124) is tert-butyl N-[(2S)-1-[(2S,3S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,3S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,3S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCCCC(NC(=O)[C@@H]1[C@@H](OC(C)(C)C)CCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,3S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is HJOAYNNGZCEEJR-XATBHIMSSA-N. The full InChI is InChI=1S/C39H62N6O9/c1-13-14-20-25(30(47)33(49)40-23-27(46)42-28(34(50)44(11)12)24-18-16-15-17-19-24)41-32(48)29-26(53-38(5,6)7)21-22-45(29)35(51)31(37(2,3)4)43-36(52)54-39(8,9)10/h15-19,25-26,28-29,31H,13-14,20-23H2,1-12H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52)/t25?,26-,28?,29-,31+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S,3S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S,3S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 758.96 g/mol, XLogP of 3.02, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S,3S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58909124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).