ethyl N-[(2S)-3-methyl-1-oxo-1-[[(3R)-5-oxo-1-(2-phenoxyethyl)pyrrolidin-3-yl]amino]butan-2-yl]carbamate

C20H29N3O5 — CID 96509307

About ethyl N-[(2S)-3-methyl-1-oxo-1-[[(3R)-5-oxo-1-(2-phenoxyethyl)pyrrolidin-3-yl]amino]butan-2-yl]carbamate

ethyl N-[(2S)-3-methyl-1-oxo-1-[[(3R)-5-oxo-1-(2-phenoxyethyl)pyrrolidin-3-yl]amino]butan-2-yl]carbamate (PubChem CID 96509307) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is ethyl N-[(2S)-3-methyl-1-oxo-1-[[(3R)-5-oxo-1-(2-phenoxyethyl)pyrrolidin-3-yl]amino]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[(2S)-3-methyl-1-oxo-1-[[(3R)-5-oxo-1-(2-phenoxyethyl)pyrrolidin-3-yl]amino]butan-2-yl]carbamate
• PubChem CID: 96509307
• Molecular Formula: C20H29N3O5
• Molecular Weight: 391.47 g/mol
• Exact Mass: 391.21
• IUPAC Name: ethyl N-[(2S)-3-methyl-1-oxo-1-[[(3R)-5-oxo-1-(2-phenoxyethyl)pyrrolidin-3-yl]amino]butan-2-yl]carbamate
• SMILES: CCOC(=O)N[C@H](C(=O)N[C@@H]1CC(=O)N(CCOc2ccccc2)C1)C(C)C
• InChI: InChI=1S/C20H29N3O5/c1-4-27-20(26)22-18(14(2)3)19(25)21-15-12-17(24)23(13-15)10-11-28-16-8-6-5-7-9-16/h5-9,14-15,18H,4,10-13H2,1-3H3,(H,21,25)(H,22,26)/t15-,18+/m1/s1
• InChIKey: TVCCQSKYGISANN-QAPCUYQASA-N
• XLogP: 1.55
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.47
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2S)-3-methyl-1-oxo-1-[[(3R)-5-oxo-1-(2-phenoxyethyl)pyrrolidin-3-yl]amino]butan-2-yl]carbamate?

The IUPAC name of ethyl N-[(2S)-3-methyl-1-oxo-1-[[(3R)-5-oxo-1-(2-phenoxyethyl)pyrrolidin-3-yl]amino]butan-2-yl]carbamate (CID 96509307) is ethyl N-[(2S)-3-methyl-1-oxo-1-[[(3R)-5-oxo-1-(2-phenoxyethyl)pyrrolidin-3-yl]amino]butan-2-yl]carbamate.

What is the SMILES notation for ethyl N-[(2S)-3-methyl-1-oxo-1-[[(3R)-5-oxo-1-(2-phenoxyethyl)pyrrolidin-3-yl]amino]butan-2-yl]carbamate?

The canonical SMILES for ethyl N-[(2S)-3-methyl-1-oxo-1-[[(3R)-5-oxo-1-(2-phenoxyethyl)pyrrolidin-3-yl]amino]butan-2-yl]carbamate is CCOC(=O)N[C@H](C(=O)N[C@@H]1CC(=O)N(CCOc2ccccc2)C1)C(C)C.

What is the InChIKey of ethyl N-[(2S)-3-methyl-1-oxo-1-[[(3R)-5-oxo-1-(2-phenoxyethyl)pyrrolidin-3-yl]amino]butan-2-yl]carbamate?

The InChIKey is TVCCQSKYGISANN-QAPCUYQASA-N. The full InChI is InChI=1S/C20H29N3O5/c1-4-27-20(26)22-18(14(2)3)19(25)21-15-12-17(24)23(13-15)10-11-28-16-8-6-5-7-9-16/h5-9,14-15,18H,4,10-13H2,1-3H3,(H,21,25)(H,22,26)/t15-,18+/m1/s1.

What are the key properties of ethyl N-[(2S)-3-methyl-1-oxo-1-[[(3R)-5-oxo-1-(2-phenoxyethyl)pyrrolidin-3-yl]amino]butan-2-yl]carbamate?

ethyl N-[(2S)-3-methyl-1-oxo-1-[[(3R)-5-oxo-1-(2-phenoxyethyl)pyrrolidin-3-yl]amino]butan-2-yl]carbamate has a molecular weight of 391.47 g/mol, XLogP of 1.55, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[(2S)-3-methyl-1-oxo-1-[[(3R)-5-oxo-1-(2-phenoxyethyl)pyrrolidin-3-yl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 96509307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).