tert-butyl N-[1-[4-[5-[[2-(4-morpholin-4-ylcyclohexyl)acetyl]amino]-3-thiophen-3-yl-2-pyridinyl]phenyl]cyclobutyl]carbamate

C36H46N4O4S — CID 140840622

About tert-butyl N-[1-[4-[5-[[2-(4-morpholin-4-ylcyclohexyl)acetyl]amino]-3-thiophen-3-yl-2-pyridinyl]phenyl]cyclobutyl]carbamate

tert-butyl N-[1-[4-[5-[[2-(4-morpholin-4-ylcyclohexyl)acetyl]amino]-3-thiophen-3-yl-2-pyridinyl]phenyl]cyclobutyl]carbamate (PubChem CID 140840622) has the molecular formula C36H46N4O4S and a molecular weight of 630.86 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[5-[[2-(4-morpholin-4-ylcyclohexyl)acetyl]amino]-3-thiophen-3-yl-2-pyridinyl]phenyl]cyclobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-[5-[[2-(4-morpholin-4-ylcyclohexyl)acetyl]amino]-3-thiophen-3-yl-2-pyridinyl]phenyl]cyclobutyl]carbamate
• PubChem CID: 140840622
• Molecular Formula: C36H46N4O4S
• Molecular Weight: 630.86 g/mol
• Exact Mass: 630.32
• IUPAC Name: tert-butyl N-[1-[4-[5-[[2-(4-morpholin-4-ylcyclohexyl)acetyl]amino]-3-thiophen-3-yl-2-pyridinyl]phenyl]cyclobutyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1(c2ccc(-c3ncc(NC(=O)CC4CCC(N5CCOCC5)CC4)cc3-c3ccsc3)cc2)CCC1
• InChI: InChI=1S/C36H46N4O4S/c1-35(2,3)44-34(42)39-36(14-4-15-36)28-9-7-26(8-10-28)33-31(27-13-20-45-24-27)22-29(23-37-33)38-32(41)21-25-5-11-30(12-6-25)40-16-18-43-19-17-40/h7-10,13,20,22-25,30H,4-6,11-12,14-19,21H2,1-3H3,(H,38,41)(H,39,42)
• InChIKey: FEANPDOBUVZDND-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.86
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[5-[[2-(4-morpholin-4-ylcyclohexyl)acetyl]amino]-3-thiophen-3-yl-2-pyridinyl]phenyl]cyclobutyl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-[5-[[2-(4-morpholin-4-ylcyclohexyl)acetyl]amino]-3-thiophen-3-yl-2-pyridinyl]phenyl]cyclobutyl]carbamate (CID 140840622) is tert-butyl N-[1-[4-[5-[[2-(4-morpholin-4-ylcyclohexyl)acetyl]amino]-3-thiophen-3-yl-2-pyridinyl]phenyl]cyclobutyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[4-[5-[[2-(4-morpholin-4-ylcyclohexyl)acetyl]amino]-3-thiophen-3-yl-2-pyridinyl]phenyl]cyclobutyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[4-[5-[[2-(4-morpholin-4-ylcyclohexyl)acetyl]amino]-3-thiophen-3-yl-2-pyridinyl]phenyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(-c3ncc(NC(=O)CC4CCC(N5CCOCC5)CC4)cc3-c3ccsc3)cc2)CCC1.

What is the InChIKey of tert-butyl N-[1-[4-[5-[[2-(4-morpholin-4-ylcyclohexyl)acetyl]amino]-3-thiophen-3-yl-2-pyridinyl]phenyl]cyclobutyl]carbamate?

The InChIKey is FEANPDOBUVZDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O4S/c1-35(2,3)44-34(42)39-36(14-4-15-36)28-9-7-26(8-10-28)33-31(27-13-20-45-24-27)22-29(23-37-33)38-32(41)21-25-5-11-30(12-6-25)40-16-18-43-19-17-40/h7-10,13,20,22-25,30H,4-6,11-12,14-19,21H2,1-3H3,(H,38,41)(H,39,42).

What are the key properties of tert-butyl N-[1-[4-[5-[[2-(4-morpholin-4-ylcyclohexyl)acetyl]amino]-3-thiophen-3-yl-2-pyridinyl]phenyl]cyclobutyl]carbamate?

tert-butyl N-[1-[4-[5-[[2-(4-morpholin-4-ylcyclohexyl)acetyl]amino]-3-thiophen-3-yl-2-pyridinyl]phenyl]cyclobutyl]carbamate has a molecular weight of 630.86 g/mol, XLogP of 7.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-[5-[[2-(4-morpholin-4-ylcyclohexyl)acetyl]amino]-3-thiophen-3-yl-2-pyridinyl]phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 140840622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).