tert-butyl N-[1-[2-anilino-6-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3,5-dichloro-4-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate

C41H62Cl2N8O8 — CID 58865505

About tert-butyl N-[1-[2-anilino-6-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3,5-dichloro-4-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate

tert-butyl N-[1-[2-anilino-6-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3,5-dichloro-4-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate (PubChem CID 58865505) has the molecular formula C41H62Cl2N8O8 and a molecular weight of 865.90 g/mol. Its IUPAC name is tert-butyl N-[1-[2-anilino-6-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3,5-dichloro-4-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-anilino-6-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3,5-dichloro-4-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
• PubChem CID: 58865505
• Molecular Formula: C41H62Cl2N8O8
• Molecular Weight: 865.90 g/mol
• Exact Mass: 864.41
• IUPAC Name: tert-butyl N-[1-[2-anilino-6-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3,5-dichloro-4-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CC(NC(=O)OC(C)(C)C)CN(c2nc(Nc3ccccc3)c(Cl)c(N3CC(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C3)c2Cl)C1
• InChI: InChI=1S/C41H62Cl2N8O8/c1-38(2,3)56-34(52)45-25-18-26(46-35(53)57-39(4,5)6)21-50(20-25)31-29(42)32(44-24-16-14-13-15-17-24)49-33(30(31)43)51-22-27(47-36(54)58-40(7,8)9)19-28(23-51)48-37(55)59-41(10,11)12/h13-17,25-28H,18-23H2,1-12H3,(H,44,49)(H,45,52)(H,46,53)(H,47,54)(H,48,55)
• InChIKey: YKROXSKHIPBLST-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 184.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.90
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-anilino-6-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3,5-dichloro-4-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-anilino-6-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3,5-dichloro-4-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate (CID 58865505) is tert-butyl N-[1-[2-anilino-6-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3,5-dichloro-4-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2-anilino-6-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3,5-dichloro-4-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2-anilino-6-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3,5-dichloro-4-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CC(NC(=O)OC(C)(C)C)CN(c2nc(Nc3ccccc3)c(Cl)c(N3CC(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C3)c2Cl)C1.

What is the InChIKey of tert-butyl N-[1-[2-anilino-6-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3,5-dichloro-4-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate?

The InChIKey is YKROXSKHIPBLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H62Cl2N8O8/c1-38(2,3)56-34(52)45-25-18-26(46-35(53)57-39(4,5)6)21-50(20-25)31-29(42)32(44-24-16-14-13-15-17-24)49-33(30(31)43)51-22-27(47-36(54)58-40(7,8)9)19-28(23-51)48-37(55)59-41(10,11)12/h13-17,25-28H,18-23H2,1-12H3,(H,44,49)(H,45,52)(H,46,53)(H,47,54)(H,48,55).

What are the key properties of tert-butyl N-[1-[2-anilino-6-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3,5-dichloro-4-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate?

tert-butyl N-[1-[2-anilino-6-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3,5-dichloro-4-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate has a molecular weight of 865.90 g/mol, XLogP of 8.13, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-anilino-6-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3,5-dichloro-4-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate is sourced from PubChem (CID 58865505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).