Tert-butyl N-[(2S)-1-[4-[[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-[3-(pyridin-3-ylcarbamoyl)phenyl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate

C₃₃H₄₀N₆O₆ — CID 130188334

About Tert-butyl N-[(2S)-1-[4-[[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-[3-(pyridin-3-ylcarbamoyl)phenyl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate

Tert-butyl N-[(2S)-1-[4-[[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-[3-(pyridin-3-ylcarbamoyl)phenyl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 130188334) has the molecular formula C₃₃H₄₀N₆O₆ and a molecular weight of 616.72 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-[[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-[3-(pyridin-3-ylcarbamoyl)phenyl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[(2S)-1-[4-[[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-[3-(pyridin-3-ylcarbamoyl)phenyl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 130188334
• Molecular Formula: C₃₃H₄₀N₆O₆
• Molecular Weight: 616.72 g/mol
• Exact Mass: 616.30
• IUPAC Name: tert-butyl N-[(2S)-1-[4-[[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-[3-(pyridin-3-ylcarbamoyl)phenyl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
• SMILES: C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(NC(=O)c2cc(C3CC3)on2)c2cccc(C(=O)Nc3cccnc3)c2)CC1
• InChI: InChI=1S/C33H40N6O6/c1-20(35-32(43)44-33(2,3)4)31(42)39-15-12-22(13-16-39)28(37-30(41)26-18-27(45-38-26)21-10-11-21)23-7-5-8-24(17-23)29(40)36-25-9-6-14-34-19-25/h5-9,14,17-22,28H,10-13,15-16H2,1-4H3,(H,35,43)(H,36,40)(H,37,41)/t20-,28?/m0/s1
• InChIKey: XDDGKXJSVYWWHG-CQHAJPFMSA-N
• XLogP: 4.82
• TPSA: 155.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.72
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[(2S)-1-[4-[[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-[3-(pyridin-3-ylcarbamoyl)phenyl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of Tert-butyl N-[(2S)-1-[4-[[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-[3-(pyridin-3-ylcarbamoyl)phenyl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 130188334) is tert-butyl N-[(2S)-1-[4-[[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-[3-(pyridin-3-ylcarbamoyl)phenyl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for Tert-butyl N-[(2S)-1-[4-[[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-[3-(pyridin-3-ylcarbamoyl)phenyl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for Tert-butyl N-[(2S)-1-[4-[[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-[3-(pyridin-3-ylcarbamoyl)phenyl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(NC(=O)c2cc(C3CC3)on2)c2cccc(C(=O)Nc3cccnc3)c2)CC1.

What is the InChIKey of Tert-butyl N-[(2S)-1-[4-[[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-[3-(pyridin-3-ylcarbamoyl)phenyl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is XDDGKXJSVYWWHG-CQHAJPFMSA-N. The full InChI is InChI=1S/C33H40N6O6/c1-20(35-32(43)44-33(2,3)4)31(42)39-15-12-22(13-16-39)28(37-30(41)26-18-27(45-38-26)21-10-11-21)23-7-5-8-24(17-23)29(40)36-25-9-6-14-34-19-25/h5-9,14,17-22,28H,10-13,15-16H2,1-4H3,(H,35,43)(H,36,40)(H,37,41)/t20-,28?/m0/s1.

What are the key properties of Tert-butyl N-[(2S)-1-[4-[[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-[3-(pyridin-3-ylcarbamoyl)phenyl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?

Tert-butyl N-[(2S)-1-[4-[[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-[3-(pyridin-3-ylcarbamoyl)phenyl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 616.72 g/mol, XLogP of 4.82, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[(2S)-1-[4-[[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-[3-(pyridin-3-ylcarbamoyl)phenyl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 130188334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130188334 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.