(2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenoxypyrrolidine-2-carboxamide

C28H31N5O5 — CID 166893407

About (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenoxypyrrolidine-2-carboxamide

(2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenoxypyrrolidine-2-carboxamide (PubChem CID 166893407) has the molecular formula C28H31N5O5 and a molecular weight of 517.59 g/mol. Its IUPAC name is (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenoxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenoxypyrrolidine-2-carboxamide
• PubChem CID: 166893407
• Molecular Formula: C28H31N5O5
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.23
• IUPAC Name: (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenoxypyrrolidine-2-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)N3C[C@H](Oc4ccccc4)C[C@H]3C(=O)N[C@H](C#N)C[C@@H]3CCNC3O)cc12
• InChI: InChI=1S/C28H31N5O5/c1-37-25-9-5-8-22-21(25)14-23(32-22)28(36)33-16-20(38-19-6-3-2-4-7-19)13-24(33)27(35)31-18(15-29)12-17-10-11-30-26(17)34/h2-9,14,17-18,20,24,26,30,32,34H,10-13,16H2,1H3,(H,31,35)/t17-,18-,20+,24-,26?/m0/s1
• InChIKey: AKICNYZWYDVJJD-AYZBFXCHSA-N
• XLogP: 2.16
• TPSA: 139.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenoxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenoxypyrrolidine-2-carboxamide (CID 166893407) is (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenoxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenoxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenoxypyrrolidine-2-carboxamide is COc1cccc2[nH]c(C(=O)N3C[C@H](Oc4ccccc4)C[C@H]3C(=O)N[C@H](C#N)C[C@@H]3CCNC3O)cc12.

What is the InChIKey of (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenoxypyrrolidine-2-carboxamide?

The InChIKey is AKICNYZWYDVJJD-AYZBFXCHSA-N. The full InChI is InChI=1S/C28H31N5O5/c1-37-25-9-5-8-22-21(25)14-23(32-22)28(36)33-16-20(38-19-6-3-2-4-7-19)13-24(33)27(35)31-18(15-29)12-17-10-11-30-26(17)34/h2-9,14,17-18,20,24,26,30,32,34H,10-13,16H2,1H3,(H,31,35)/t17-,18-,20+,24-,26?/m0/s1.

What are the key properties of (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenoxypyrrolidine-2-carboxamide?

(2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenoxypyrrolidine-2-carboxamide has a molecular weight of 517.59 g/mol, XLogP of 2.16, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 166893407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).