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

C28H31N5O4 — CID 166893024

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

(2S,3R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-3-phenylpyrrolidine-2-carboxamide (PubChem CID 166893024) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is (2S,3R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-3-phenylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-3-phenylpyrrolidine-2-carboxamide
• PubChem CID: 166893024
• Molecular Formula: C28H31N5O4
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.24
• IUPAC Name: (2S,3R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-3-phenylpyrrolidine-2-carboxamide
• SMILES: COc1cccc2[nH]c(C(O)N3CC[C@H](c4ccccc4)[C@H]3C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)cc12
• InChI: InChI=1S/C28H31N5O4/c1-37-24-9-5-8-22-21(24)15-23(32-22)28(36)33-13-11-20(17-6-3-2-4-7-17)25(33)27(35)31-19(16-29)14-18-10-12-30-26(18)34/h2-9,15,18-20,25,28,32,36H,10-14H2,1H3,(H,30,34)(H,31,35)/t18-,19-,20+,25-,28?/m0/s1
• InChIKey: INACZODCQQGMAU-PWVYUWSWSA-N
• XLogP: 2.56
• TPSA: 130.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S,3R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-3-phenylpyrrolidine-2-carboxamide (CID 166893024) is (2S,3R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-3-phenylpyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,3R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-3-phenylpyrrolidine-2-carboxamide is COc1cccc2[nH]c(C(O)N3CC[C@H](c4ccccc4)[C@H]3C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)cc12.

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

The InChIKey is INACZODCQQGMAU-PWVYUWSWSA-N. The full InChI is InChI=1S/C28H31N5O4/c1-37-24-9-5-8-22-21(24)15-23(32-22)28(36)33-13-11-20(17-6-3-2-4-7-17)25(33)27(35)31-19(16-29)14-18-10-12-30-26(18)34/h2-9,15,18-20,25,28,32,36H,10-14H2,1H3,(H,30,34)(H,31,35)/t18-,19-,20+,25-,28?/m0/s1.

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

(2S,3R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-3-phenylpyrrolidine-2-carboxamide has a molecular weight of 501.59 g/mol, XLogP of 2.56, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-3-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 166893024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).