tert-butyl 4-[2-[[(2S)-3-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-1-[methyl(3-methylbutyl)amino]-1-oxopropan-2-yl]carbamoyloxy]ethyl]piperazine-1-carboxylate

C31H52N4O7 — CID 131740237

About tert-butyl 4-[2-[[(2S)-3-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-1-[methyl(3-methylbutyl)amino]-1-oxopropan-2-yl]carbamoyloxy]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[(2S)-3-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-1-[methyl(3-methylbutyl)amino]-1-oxopropan-2-yl]carbamoyloxy]ethyl]piperazine-1-carboxylate (PubChem CID 131740237) has the molecular formula C31H52N4O7 and a molecular weight of 592.78 g/mol. Its IUPAC name is tert-butyl 4-[2-[[(2S)-3-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-1-[methyl(3-methylbutyl)amino]-1-oxopropan-2-yl]carbamoyloxy]ethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[[(2S)-3-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-1-[methyl(3-methylbutyl)amino]-1-oxopropan-2-yl]carbamoyloxy]ethyl]piperazine-1-carboxylate
• PubChem CID: 131740237
• Molecular Formula: C31H52N4O7
• Molecular Weight: 592.78 g/mol
• Exact Mass: 592.38
• IUPAC Name: tert-butyl 4-[2-[[(2S)-3-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-1-[methyl(3-methylbutyl)amino]-1-oxopropan-2-yl]carbamoyloxy]ethyl]piperazine-1-carboxylate
• SMILES: CC(C)CCN(C)C(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1O)NC(=O)OCCN1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C31H52N4O7/c1-22(2)12-13-33(9)27(37)25(20-23-10-11-24(21-26(23)36)41-30(3,4)5)32-28(38)40-19-18-34-14-16-35(17-15-34)29(39)42-31(6,7)8/h10-11,21-22,25,36H,12-20H2,1-9H3,(H,32,38)/t25-/m0/s1
• InChIKey: NZMFHGDEYXHOJE-VWLOTQADSA-N
• XLogP: 4.26
• TPSA: 120.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.78
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[(2S)-3-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-1-[methyl(3-methylbutyl)amino]-1-oxopropan-2-yl]carbamoyloxy]ethyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[[(2S)-3-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-1-[methyl(3-methylbutyl)amino]-1-oxopropan-2-yl]carbamoyloxy]ethyl]piperazine-1-carboxylate (CID 131740237) is tert-butyl 4-[2-[[(2S)-3-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-1-[methyl(3-methylbutyl)amino]-1-oxopropan-2-yl]carbamoyloxy]ethyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[[(2S)-3-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-1-[methyl(3-methylbutyl)amino]-1-oxopropan-2-yl]carbamoyloxy]ethyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[[(2S)-3-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-1-[methyl(3-methylbutyl)amino]-1-oxopropan-2-yl]carbamoyloxy]ethyl]piperazine-1-carboxylate is CC(C)CCN(C)C(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1O)NC(=O)OCCN1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[2-[[(2S)-3-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-1-[methyl(3-methylbutyl)amino]-1-oxopropan-2-yl]carbamoyloxy]ethyl]piperazine-1-carboxylate?

The InChIKey is NZMFHGDEYXHOJE-VWLOTQADSA-N. The full InChI is InChI=1S/C31H52N4O7/c1-22(2)12-13-33(9)27(37)25(20-23-10-11-24(21-26(23)36)41-30(3,4)5)32-28(38)40-19-18-34-14-16-35(17-15-34)29(39)42-31(6,7)8/h10-11,21-22,25,36H,12-20H2,1-9H3,(H,32,38)/t25-/m0/s1.

What are the key properties of tert-butyl 4-[2-[[(2S)-3-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-1-[methyl(3-methylbutyl)amino]-1-oxopropan-2-yl]carbamoyloxy]ethyl]piperazine-1-carboxylate?

tert-butyl 4-[2-[[(2S)-3-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-1-[methyl(3-methylbutyl)amino]-1-oxopropan-2-yl]carbamoyloxy]ethyl]piperazine-1-carboxylate has a molecular weight of 592.78 g/mol, XLogP of 4.26, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[[(2S)-3-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-1-[methyl(3-methylbutyl)amino]-1-oxopropan-2-yl]carbamoyloxy]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 131740237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).