(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-4,4-dimethylpyrrolidine-2-carboxamide

C24H31N5O4 — CID 166840584

About (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-4,4-dimethylpyrrolidine-2-carboxamide

(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-4,4-dimethylpyrrolidine-2-carboxamide (PubChem CID 166840584) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-4,4-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-4,4-dimethylpyrrolidine-2-carboxamide
• PubChem CID: 166840584
• Molecular Formula: C24H31N5O4
• Molecular Weight: 453.54 g/mol
• Exact Mass: 453.24
• IUPAC Name: (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-4,4-dimethylpyrrolidine-2-carboxamide
• SMILES: COc1cccc2[nH]c(C(O)N3CC(C)(C)C[C@H]3C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)cc12
• InChI: InChI=1S/C24H31N5O4/c1-24(2)11-19(22(31)27-15(12-25)9-14-7-8-26-21(14)30)29(13-24)23(32)18-10-16-17(28-18)5-4-6-20(16)33-3/h4-6,10,14-15,19,23,28,32H,7-9,11,13H2,1-3H3,(H,26,30)(H,27,31)/t14-,15-,19-,23?/m0/s1
• InChIKey: KROXPYUXSXPRPF-LZNWQKSZSA-N
• XLogP: 1.80
• TPSA: 130.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.54
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-4,4-dimethylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-4,4-dimethylpyrrolidine-2-carboxamide (CID 166840584) is (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-4,4-dimethylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-4,4-dimethylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-4,4-dimethylpyrrolidine-2-carboxamide is COc1cccc2[nH]c(C(O)N3CC(C)(C)C[C@H]3C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)cc12.

What is the InChIKey of (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-4,4-dimethylpyrrolidine-2-carboxamide?

The InChIKey is KROXPYUXSXPRPF-LZNWQKSZSA-N. The full InChI is InChI=1S/C24H31N5O4/c1-24(2)11-19(22(31)27-15(12-25)9-14-7-8-26-21(14)30)29(13-24)23(32)18-10-16-17(28-18)5-4-6-20(16)33-3/h4-6,10,14-15,19,23,28,32H,7-9,11,13H2,1-3H3,(H,26,30)(H,27,31)/t14-,15-,19-,23?/m0/s1.

What are the key properties of (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-4,4-dimethylpyrrolidine-2-carboxamide?

(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-4,4-dimethylpyrrolidine-2-carboxamide has a molecular weight of 453.54 g/mol, XLogP of 1.80, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-4,4-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 166840584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).