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

C30H33N5O5 — CID 166892906

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

(2S,4S)-N-[(2S)-1-cyano-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide (PubChem CID 166892906) has the molecular formula C30H33N5O5 and a molecular weight of 543.62 g/mol. Its IUPAC name is (2S,4S)-N-[(2S)-1-cyano-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-N-[(2S)-1-cyano-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide
• PubChem CID: 166892906
• Molecular Formula: C30H33N5O5
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.25
• IUPAC Name: (2S,4S)-N-[(2S)-1-cyano-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]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](C[C@@H]3CCCNC3=O)C(O)C#N)cc12
• InChI: InChI=1S/C30H33N5O5/c1-40-27-11-5-10-22-21(27)15-24(33-22)30(39)35-17-20(18-7-3-2-4-8-18)14-25(35)29(38)34-23(26(36)16-31)13-19-9-6-12-32-28(19)37/h2-5,7-8,10-11,15,19-20,23,25-26,33,36H,6,9,12-14,17H2,1H3,(H,32,37)(H,34,38)/t19-,20+,23-,25-,26?/m0/s1
• InChIKey: NBKCNTJKOKZWCK-HAFFCZDBSA-N
• XLogP: 2.46
• TPSA: 147.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S,4S)-N-[(2S)-1-cyano-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide (CID 166892906) is (2S,4S)-N-[(2S)-1-cyano-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]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-cyano-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-N-[(2S)-1-cyano-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]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](C[C@@H]3CCCNC3=O)C(O)C#N)cc12.

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

The InChIKey is NBKCNTJKOKZWCK-HAFFCZDBSA-N. The full InChI is InChI=1S/C30H33N5O5/c1-40-27-11-5-10-22-21(27)15-24(33-22)30(39)35-17-20(18-7-3-2-4-8-18)14-25(35)29(38)34-23(26(36)16-31)13-19-9-6-12-32-28(19)37/h2-5,7-8,10-11,15,19-20,23,25-26,33,36H,6,9,12-14,17H2,1H3,(H,32,37)(H,34,38)/t19-,20+,23-,25-,26?/m0/s1.

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

(2S,4S)-N-[(2S)-1-cyano-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide has a molecular weight of 543.62 g/mol, XLogP of 2.46, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-[(2S)-1-cyano-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 166892906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).