2-[(1S)-1-(4-cyanophenyl)ethyl]-1-[2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C30H41N5O6 — CID 169299679

About 2-[(1S)-1-(4-cyanophenyl)ethyl]-1-[2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

2-[(1S)-1-(4-cyanophenyl)ethyl]-1-[2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 169299679) has the molecular formula C30H41N5O6 and a molecular weight of 567.69 g/mol. Its IUPAC name is 2-[(1S)-1-(4-cyanophenyl)ethyl]-1-[2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 2-[(1S)-1-(4-cyanophenyl)ethyl]-1-[2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 169299679
• Molecular Formula: C30H41N5O6
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.31
• IUPAC Name: 2-[(1S)-1-(4-cyanophenyl)ethyl]-1-[2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: COC(OC)C1CCN(c2cc(C(C(=O)N3CC(O)CC3(C(N)=O)[C@@H](C)c3ccc(C#N)cc3)C(C)C)on2)CC1
• InChI: InChI=1S/C30H41N5O6/c1-18(2)26(24-14-25(33-41-24)34-12-10-22(11-13-34)28(39-4)40-5)27(37)35-17-23(36)15-30(35,29(32)38)19(3)21-8-6-20(16-31)7-9-21/h6-9,14,18-19,22-23,26,28,36H,10-13,15,17H2,1-5H3,(H2,32,38)/t19-,23?,26?,30?/m0/s1
• InChIKey: LVQLKEJGZMPQKQ-LVTMKSHSSA-N
• XLogP: 2.74
• TPSA: 155.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(4-cyanophenyl)ethyl]-1-[2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of 2-[(1S)-1-(4-cyanophenyl)ethyl]-1-[2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 169299679) is 2-[(1S)-1-(4-cyanophenyl)ethyl]-1-[2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for 2-[(1S)-1-(4-cyanophenyl)ethyl]-1-[2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for 2-[(1S)-1-(4-cyanophenyl)ethyl]-1-[2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is COC(OC)C1CCN(c2cc(C(C(=O)N3CC(O)CC3(C(N)=O)[C@@H](C)c3ccc(C#N)cc3)C(C)C)on2)CC1.

What is the InChIKey of 2-[(1S)-1-(4-cyanophenyl)ethyl]-1-[2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is LVQLKEJGZMPQKQ-LVTMKSHSSA-N. The full InChI is InChI=1S/C30H41N5O6/c1-18(2)26(24-14-25(33-41-24)34-12-10-22(11-13-34)28(39-4)40-5)27(37)35-17-23(36)15-30(35,29(32)38)19(3)21-8-6-20(16-31)7-9-21/h6-9,14,18-19,22-23,26,28,36H,10-13,15,17H2,1-5H3,(H2,32,38)/t19-,23?,26?,30?/m0/s1.

What are the key properties of 2-[(1S)-1-(4-cyanophenyl)ethyl]-1-[2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

2-[(1S)-1-(4-cyanophenyl)ethyl]-1-[2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 567.69 g/mol, XLogP of 2.74, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-(4-cyanophenyl)ethyl]-1-[2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 169299679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).