2-ethenyl-1-[[2-[[(2S)-1-hydroxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoyl]-4-(piperidine-1-carbonyloxy)pyrrolidine-1-carbonyl]amino]cyclopropane-1-carboxylic acid

C28H46N4O8 — CID 143782963

About 2-ethenyl-1-[[2-[[(2S)-1-hydroxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoyl]-4-(piperidine-1-carbonyloxy)pyrrolidine-1-carbonyl]amino]cyclopropane-1-carboxylic acid

2-ethenyl-1-[[2-[[(2S)-1-hydroxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoyl]-4-(piperidine-1-carbonyloxy)pyrrolidine-1-carbonyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 143782963) has the molecular formula C28H46N4O8 and a molecular weight of 566.70 g/mol. Its IUPAC name is 2-ethenyl-1-[[2-[[(2S)-1-hydroxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoyl]-4-(piperidine-1-carbonyloxy)pyrrolidine-1-carbonyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-ethenyl-1-[[2-[[(2S)-1-hydroxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoyl]-4-(piperidine-1-carbonyloxy)pyrrolidine-1-carbonyl]amino]cyclopropane-1-carboxylic acid
• PubChem CID: 143782963
• Molecular Formula: C28H46N4O8
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.33
• IUPAC Name: 2-ethenyl-1-[[2-[[(2S)-1-hydroxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoyl]-4-(piperidine-1-carbonyloxy)pyrrolidine-1-carbonyl]amino]cyclopropane-1-carboxylic acid
• SMILES: C=CC1CC1(NC(=O)N1CC(OC(=O)N2CCCCC2)CC1C(=O)N[C@H](C(O)OC(C)(C)C)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C28H46N4O8/c1-8-17-15-28(17,23(35)36)30-24(37)32-16-18(39-25(38)31-12-10-9-11-13-31)14-19(32)21(33)29-20(26(2,3)4)22(34)40-27(5,6)7/h8,17-20,22,34H,1,9-16H2,2-7H3,(H,29,33)(H,30,37)(H,35,36)/t17?,18?,19?,20-,22?,28?/m1/s1
• InChIKey: ANFABIXWVJOWKH-UQBCZEEISA-N
• XLogP: 2.46
• TPSA: 157.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.70
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-1-[[2-[[(2S)-1-hydroxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoyl]-4-(piperidine-1-carbonyloxy)pyrrolidine-1-carbonyl]amino]cyclopropane-1-carboxylic acid?

The IUPAC name of 2-ethenyl-1-[[2-[[(2S)-1-hydroxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoyl]-4-(piperidine-1-carbonyloxy)pyrrolidine-1-carbonyl]amino]cyclopropane-1-carboxylic acid (CID 143782963) is 2-ethenyl-1-[[2-[[(2S)-1-hydroxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoyl]-4-(piperidine-1-carbonyloxy)pyrrolidine-1-carbonyl]amino]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 2-ethenyl-1-[[2-[[(2S)-1-hydroxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoyl]-4-(piperidine-1-carbonyloxy)pyrrolidine-1-carbonyl]amino]cyclopropane-1-carboxylic acid?

The canonical SMILES for 2-ethenyl-1-[[2-[[(2S)-1-hydroxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoyl]-4-(piperidine-1-carbonyloxy)pyrrolidine-1-carbonyl]amino]cyclopropane-1-carboxylic acid is C=CC1CC1(NC(=O)N1CC(OC(=O)N2CCCCC2)CC1C(=O)N[C@H](C(O)OC(C)(C)C)C(C)(C)C)C(=O)O.

What is the InChIKey of 2-ethenyl-1-[[2-[[(2S)-1-hydroxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoyl]-4-(piperidine-1-carbonyloxy)pyrrolidine-1-carbonyl]amino]cyclopropane-1-carboxylic acid?

The InChIKey is ANFABIXWVJOWKH-UQBCZEEISA-N. The full InChI is InChI=1S/C28H46N4O8/c1-8-17-15-28(17,23(35)36)30-24(37)32-16-18(39-25(38)31-12-10-9-11-13-31)14-19(32)21(33)29-20(26(2,3)4)22(34)40-27(5,6)7/h8,17-20,22,34H,1,9-16H2,2-7H3,(H,29,33)(H,30,37)(H,35,36)/t17?,18?,19?,20-,22?,28?/m1/s1.

What are the key properties of 2-ethenyl-1-[[2-[[(2S)-1-hydroxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoyl]-4-(piperidine-1-carbonyloxy)pyrrolidine-1-carbonyl]amino]cyclopropane-1-carboxylic acid?

2-ethenyl-1-[[2-[[(2S)-1-hydroxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoyl]-4-(piperidine-1-carbonyloxy)pyrrolidine-1-carbonyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 566.70 g/mol, XLogP of 2.46, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethenyl-1-[[2-[[(2S)-1-hydroxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoyl]-4-(piperidine-1-carbonyloxy)pyrrolidine-1-carbonyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 143782963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).