tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate

C45H63N7O8 — CID 156710389

About tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate

tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate (PubChem CID 156710389) has the molecular formula C45H63N7O8 and a molecular weight of 830.04 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate
• PubChem CID: 156710389
• Molecular Formula: C45H63N7O8
• Molecular Weight: 830.04 g/mol
• Exact Mass: 829.47
• IUPAC Name: tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)NCCOc1cc(-c2cn[nH]c2)ccc1CN(C(=O)[C@@H]1CCCN(c2cccc(OC(C)(C)C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c2)C1)C1CC1
• InChI: InChI=1S/C45H63N7O8/c1-43(2,3)59-41(55)46-18-24-57-38-25-31(34-27-47-48-28-34)14-15-32(38)30-52(35-16-17-35)39(53)33-11-10-19-51(29-33)36-12-9-13-37(26-36)58-45(7,8)40(54)49-20-22-50(23-21-49)42(56)60-44(4,5)6/h9,12-15,25-28,33,35H,10-11,16-24,29-30H2,1-8H3,(H,46,55)(H,47,48)/t33-/m1/s1
• InChIKey: IFXQQGSJLXZRDO-MGBGTMOVSA-N
• XLogP: 6.62
• TPSA: 158.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.04
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate (CID 156710389) is tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)NCCOc1cc(-c2cn[nH]c2)ccc1CN(C(=O)[C@@H]1CCCN(c2cccc(OC(C)(C)C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c2)C1)C1CC1.

What is the InChIKey of tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate?

The InChIKey is IFXQQGSJLXZRDO-MGBGTMOVSA-N. The full InChI is InChI=1S/C45H63N7O8/c1-43(2,3)59-41(55)46-18-24-57-38-25-31(34-27-47-48-28-34)14-15-32(38)30-52(35-16-17-35)39(53)33-11-10-19-51(29-33)36-12-9-13-37(26-36)58-45(7,8)40(54)49-20-22-50(23-21-49)42(56)60-44(4,5)6/h9,12-15,25-28,33,35H,10-11,16-24,29-30H2,1-8H3,(H,46,55)(H,47,48)/t33-/m1/s1.

What are the key properties of tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate?

tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate has a molecular weight of 830.04 g/mol, XLogP of 6.62, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 156710389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).