tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-(pyridine-2-carbonyl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C23H34N4O5 — CID 69032281

About tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-(pyridine-2-carbonyl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-(pyridine-2-carbonyl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 69032281) has the molecular formula C23H34N4O5 and a molecular weight of 446.55 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-(pyridine-2-carbonyl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-(pyridine-2-carbonyl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 69032281
• Molecular Formula: C23H34N4O5
• Molecular Weight: 446.55 g/mol
• Exact Mass: 446.25
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-(pyridine-2-carbonyl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)c1ccccn1
• InChI: InChI=1S/C23H34N4O5/c1-14(2)18(26-20(29)15(3)25-22(31)32-23(4,5)6)21(30)27-13-9-11-17(27)19(28)16-10-7-8-12-24-16/h7-8,10,12,14-15,17-18H,9,11,13H2,1-6H3,(H,25,31)(H,26,29)/t15-,17-,18-/m0/s1
• InChIKey: SQTVPEANKYOOLS-SZMVWBNQSA-N
• XLogP: 2.31
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.55
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-(pyridine-2-carbonyl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-(pyridine-2-carbonyl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 69032281) is tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-(pyridine-2-carbonyl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-(pyridine-2-carbonyl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-(pyridine-2-carbonyl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)c1ccccn1.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-(pyridine-2-carbonyl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is SQTVPEANKYOOLS-SZMVWBNQSA-N. The full InChI is InChI=1S/C23H34N4O5/c1-14(2)18(26-20(29)15(3)25-22(31)32-23(4,5)6)21(30)27-13-9-11-17(27)19(28)16-10-7-8-12-24-16/h7-8,10,12,14-15,17-18H,9,11,13H2,1-6H3,(H,25,31)(H,26,29)/t15-,17-,18-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-(pyridine-2-carbonyl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-(pyridine-2-carbonyl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 446.55 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-(pyridine-2-carbonyl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 69032281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).