tert-butyl 4-[3-[[4-[[3-ethoxy-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]amino]-4-oxobutan-2-yl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate

C45H69N5O10S — CID 18330142

About tert-butyl 4-[3-[[4-[[3-ethoxy-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]amino]-4-oxobutan-2-yl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate

tert-butyl 4-[3-[[4-[[3-ethoxy-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]amino]-4-oxobutan-2-yl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate (PubChem CID 18330142) has the molecular formula C45H69N5O10S and a molecular weight of 872.14 g/mol. Its IUPAC name is tert-butyl 4-[3-[[4-[[3-ethoxy-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]amino]-4-oxobutan-2-yl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[4-[[3-ethoxy-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]amino]-4-oxobutan-2-yl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate
• PubChem CID: 18330142
• Molecular Formula: C45H69N5O10S
• Molecular Weight: 872.14 g/mol
• Exact Mass: 871.48
• IUPAC Name: tert-butyl 4-[3-[[4-[[3-ethoxy-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]amino]-4-oxobutan-2-yl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate
• SMILES: CCOC(=O)C(CNC(=O)CC(C)NC(=O)C(CCC1CCN(C(=O)OC(C)(C)C)CC1)CCC1CCN(C(=O)OC(C)(C)C)CC1)NS(=O)(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C45H69N5O10S/c1-9-58-41(53)38(48-61(56,57)37-19-18-34-12-10-11-13-36(34)29-37)30-46-39(51)28-31(2)47-40(52)35(16-14-32-20-24-49(25-21-32)42(54)59-44(3,4)5)17-15-33-22-26-50(27-23-33)43(55)60-45(6,7)8/h10-13,18-19,29,31-33,35,38,48H,9,14-17,20-28,30H2,1-8H3,(H,46,51)(H,47,52)
• InChIKey: WMZZRSAUGGZVJU-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 189.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.14
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[4-[[3-ethoxy-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]amino]-4-oxobutan-2-yl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[[4-[[3-ethoxy-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]amino]-4-oxobutan-2-yl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate (CID 18330142) is tert-butyl 4-[3-[[4-[[3-ethoxy-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]amino]-4-oxobutan-2-yl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[[4-[[3-ethoxy-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]amino]-4-oxobutan-2-yl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[[4-[[3-ethoxy-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]amino]-4-oxobutan-2-yl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate is CCOC(=O)C(CNC(=O)CC(C)NC(=O)C(CCC1CCN(C(=O)OC(C)(C)C)CC1)CCC1CCN(C(=O)OC(C)(C)C)CC1)NS(=O)(=O)c1ccc2ccccc2c1.

What is the InChIKey of tert-butyl 4-[3-[[4-[[3-ethoxy-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]amino]-4-oxobutan-2-yl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate?

The InChIKey is WMZZRSAUGGZVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H69N5O10S/c1-9-58-41(53)38(48-61(56,57)37-19-18-34-12-10-11-13-36(34)29-37)30-46-39(51)28-31(2)47-40(52)35(16-14-32-20-24-49(25-21-32)42(54)59-44(3,4)5)17-15-33-22-26-50(27-23-33)43(55)60-45(6,7)8/h10-13,18-19,29,31-33,35,38,48H,9,14-17,20-28,30H2,1-8H3,(H,46,51)(H,47,52).

What are the key properties of tert-butyl 4-[3-[[4-[[3-ethoxy-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]amino]-4-oxobutan-2-yl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate?

tert-butyl 4-[3-[[4-[[3-ethoxy-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]amino]-4-oxobutan-2-yl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate has a molecular weight of 872.14 g/mol, XLogP of 6.53, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[4-[[3-ethoxy-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]amino]-4-oxobutan-2-yl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate is sourced from PubChem (CID 18330142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).