methyl 1-[[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidine-4-carboxylate

C28H38N4O6 — CID 166458386

About methyl 1-[[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidine-4-carboxylate

methyl 1-[[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidine-4-carboxylate (PubChem CID 166458386) has the molecular formula C28H38N4O6 and a molecular weight of 526.63 g/mol. Its IUPAC name is methyl 1-[[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidine-4-carboxylate
• PubChem CID: 166458386
• Molecular Formula: C28H38N4O6
• Molecular Weight: 526.63 g/mol
• Exact Mass: 526.28
• IUPAC Name: methyl 1-[[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidine-4-carboxylate
• SMILES: C#Cc1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)N2CCC(C(=O)OC)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C28H38N4O6/c1-6-18-7-9-19(10-8-18)16-29-24(34)22-15-21(33)17-32(22)25(35)23(28(2,3)4)30-27(37)31-13-11-20(12-14-31)26(36)38-5/h1,7-10,20-23,33H,11-17H2,2-5H3,(H,29,34)(H,30,37)/t21-,22+,23-/m1/s1
• InChIKey: VPKVZIHSBVLEDI-XPWALMASSA-N
• XLogP: 1.26
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.63
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidine-4-carboxylate?

The IUPAC name of methyl 1-[[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidine-4-carboxylate (CID 166458386) is methyl 1-[[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidine-4-carboxylate.

What is the SMILES notation for methyl 1-[[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidine-4-carboxylate?

The canonical SMILES for methyl 1-[[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidine-4-carboxylate is C#Cc1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)N2CCC(C(=O)OC)CC2)C(C)(C)C)cc1.

What is the InChIKey of methyl 1-[[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidine-4-carboxylate?

The InChIKey is VPKVZIHSBVLEDI-XPWALMASSA-N. The full InChI is InChI=1S/C28H38N4O6/c1-6-18-7-9-19(10-8-18)16-29-24(34)22-15-21(33)17-32(22)25(35)23(28(2,3)4)30-27(37)31-13-11-20(12-14-31)26(36)38-5/h1,7-10,20-23,33H,11-17H2,2-5H3,(H,29,34)(H,30,37)/t21-,22+,23-/m1/s1.

What are the key properties of methyl 1-[[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidine-4-carboxylate?

methyl 1-[[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidine-4-carboxylate has a molecular weight of 526.63 g/mol, XLogP of 1.26, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidine-4-carboxylate is sourced from PubChem (CID 166458386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).