tert-butyl 4-[[1-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate

C35H41N5O5 — CID 22949393

About tert-butyl 4-[[1-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate

tert-butyl 4-[[1-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate (PubChem CID 22949393) has the molecular formula C35H41N5O5 and a molecular weight of 611.74 g/mol. Its IUPAC name is tert-butyl 4-[[1-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[1-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
• PubChem CID: 22949393
• Molecular Formula: C35H41N5O5
• Molecular Weight: 611.74 g/mol
• Exact Mass: 611.31
• IUPAC Name: tert-butyl 4-[[1-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
• SMILES: Cc1noc(C(Cc2ccccc2)NC(=O)C(Cc2ccc3ccccc3c2)NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)n1
• InChI: InChI=1S/C35H41N5O5/c1-23-36-33(45-39-23)30(21-24-10-6-5-7-11-24)38-32(42)29(22-25-14-15-26-12-8-9-13-28(26)20-25)37-31(41)27-16-18-40(19-17-27)34(43)44-35(2,3)4/h5-15,20,27,29-30H,16-19,21-22H2,1-4H3,(H,37,41)(H,38,42)
• InChIKey: XNCJSUKWLOEDRS-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 126.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.74
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[1-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate (CID 22949393) is tert-butyl 4-[[1-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[1-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[1-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate is Cc1noc(C(Cc2ccccc2)NC(=O)C(Cc2ccc3ccccc3c2)NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)n1.

What is the InChIKey of tert-butyl 4-[[1-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate?

The InChIKey is XNCJSUKWLOEDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O5/c1-23-36-33(45-39-23)30(21-24-10-6-5-7-11-24)38-32(42)29(22-25-14-15-26-12-8-9-13-28(26)20-25)37-31(41)27-16-18-40(19-17-27)34(43)44-35(2,3)4/h5-15,20,27,29-30H,16-19,21-22H2,1-4H3,(H,37,41)(H,38,42).

What are the key properties of tert-butyl 4-[[1-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate?

tert-butyl 4-[[1-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 611.74 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[1-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 22949393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).