(2S,4S)-N-[(2S)-1-hydroxy-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide

C29H33N3O5 — CID 163931512

About (2S,4S)-N-[(2S)-1-hydroxy-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide

(2S,4S)-N-[(2S)-1-hydroxy-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide (PubChem CID 163931512) has the molecular formula C29H33N3O5 and a molecular weight of 503.60 g/mol. Its IUPAC name is (2S,4S)-N-[(2S)-1-hydroxy-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-N-[(2S)-1-hydroxy-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide
• PubChem CID: 163931512
• Molecular Formula: C29H33N3O5
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.24
• IUPAC Name: (2S,4S)-N-[(2S)-1-hydroxy-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)N3C[C@H](c4ccccc4)C[C@H]3C(=O)N[C@H](CO)C[C@@H]3CCCC3=O)cc12
• InChI: InChI=1S/C29H33N3O5/c1-37-27-12-6-10-23-22(27)15-24(31-23)29(36)32-16-20(18-7-3-2-4-8-18)14-25(32)28(35)30-21(17-33)13-19-9-5-11-26(19)34/h2-4,6-8,10,12,15,19-21,25,31,33H,5,9,11,13-14,16-17H2,1H3,(H,30,35)/t19-,20+,21-,25-/m0/s1
• InChIKey: WMWSSQFNUIJCHJ-PDFGSZSQSA-N
• XLogP: 3.41
• TPSA: 111.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(2S)-1-hydroxy-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-N-[(2S)-1-hydroxy-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide (CID 163931512) is (2S,4S)-N-[(2S)-1-hydroxy-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-N-[(2S)-1-hydroxy-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-N-[(2S)-1-hydroxy-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide is COc1cccc2[nH]c(C(=O)N3C[C@H](c4ccccc4)C[C@H]3C(=O)N[C@H](CO)C[C@@H]3CCCC3=O)cc12.

What is the InChIKey of (2S,4S)-N-[(2S)-1-hydroxy-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide?

The InChIKey is WMWSSQFNUIJCHJ-PDFGSZSQSA-N. The full InChI is InChI=1S/C29H33N3O5/c1-37-27-12-6-10-23-22(27)15-24(31-23)29(36)32-16-20(18-7-3-2-4-8-18)14-25(32)28(35)30-21(17-33)13-19-9-5-11-26(19)34/h2-4,6-8,10,12,15,19-21,25,31,33H,5,9,11,13-14,16-17H2,1H3,(H,30,35)/t19-,20+,21-,25-/m0/s1.

What are the key properties of (2S,4S)-N-[(2S)-1-hydroxy-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide?

(2S,4S)-N-[(2S)-1-hydroxy-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide has a molecular weight of 503.60 g/mol, XLogP of 3.41, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-[(2S)-1-hydroxy-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 163931512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).