ethyl 2-[[(2R)-1-[(2S)-2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]acetate

C24H33ClN6O4 — CID 86763383

About ethyl 2-[[(2R)-1-[(2S)-2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]acetate

ethyl 2-[[(2R)-1-[(2S)-2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]acetate (PubChem CID 86763383) has the molecular formula C24H33ClN6O4 and a molecular weight of 505.02 g/mol. Its IUPAC name is ethyl 2-[[(2R)-1-[(2S)-2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[(2R)-1-[(2S)-2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]acetate
• PubChem CID: 86763383
• Molecular Formula: C24H33ClN6O4
• Molecular Weight: 505.02 g/mol
• Exact Mass: 504.23
• IUPAC Name: ethyl 2-[[(2R)-1-[(2S)-2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]acetate
• SMILES: CCOC(=O)CN[C@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cncn1
• InChI: InChI=1S/C24H33ClN6O4/c1-4-35-22(32)13-27-19(10-16(2)3)24(34)30-9-5-6-21(30)23(33)28-12-17-11-18(25)7-8-20(17)31-15-26-14-29-31/h7-8,11,14-16,19,21,27H,4-6,9-10,12-13H2,1-3H3,(H,28,33)/t19-,21+/m1/s1
• InChIKey: JKMOFDOICPCCIU-CTNGQTDRSA-N
• XLogP: 2.10
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.02
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R)-1-[(2S)-2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]acetate?

The IUPAC name of ethyl 2-[[(2R)-1-[(2S)-2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]acetate (CID 86763383) is ethyl 2-[[(2R)-1-[(2S)-2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]acetate.

What is the SMILES notation for ethyl 2-[[(2R)-1-[(2S)-2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]acetate?

The canonical SMILES for ethyl 2-[[(2R)-1-[(2S)-2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]acetate is CCOC(=O)CN[C@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cncn1.

What is the InChIKey of ethyl 2-[[(2R)-1-[(2S)-2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]acetate?

The InChIKey is JKMOFDOICPCCIU-CTNGQTDRSA-N. The full InChI is InChI=1S/C24H33ClN6O4/c1-4-35-22(32)13-27-19(10-16(2)3)24(34)30-9-5-6-21(30)23(33)28-12-17-11-18(25)7-8-20(17)31-15-26-14-29-31/h7-8,11,14-16,19,21,27H,4-6,9-10,12-13H2,1-3H3,(H,28,33)/t19-,21+/m1/s1.

What are the key properties of ethyl 2-[[(2R)-1-[(2S)-2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]acetate?

ethyl 2-[[(2R)-1-[(2S)-2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]acetate has a molecular weight of 505.02 g/mol, XLogP of 2.10, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(2R)-1-[(2S)-2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]acetate is sourced from PubChem (CID 86763383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).