[(2R)-1-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidin-2-yl] 2-[benzoyl(carbamoyl)amino]acetate

C40H47N5O6 — CID 171060313

About [(2R)-1-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidin-2-yl] 2-[benzoyl(carbamoyl)amino]acetate

[(2R)-1-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidin-2-yl] 2-[benzoyl(carbamoyl)amino]acetate (PubChem CID 171060313) has the molecular formula C40H47N5O6 and a molecular weight of 693.85 g/mol. Its IUPAC name is [(2R)-1-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidin-2-yl] 2-[benzoyl(carbamoyl)amino]acetate.

Molecular Properties

• Compound Name: [(2R)-1-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidin-2-yl] 2-[benzoyl(carbamoyl)amino]acetate
• PubChem CID: 171060313
• Molecular Formula: C40H47N5O6
• Molecular Weight: 693.85 g/mol
• Exact Mass: 693.35
• IUPAC Name: [(2R)-1-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidin-2-yl] 2-[benzoyl(carbamoyl)amino]acetate
• SMILES: CC1(C)C(=O)N(C2CCN(C(=O)[C@H](CCc3ccccc3)N3CCCC[C@H]3OC(=O)CN(C(N)=O)C(=O)c3ccccc3)CC2)c2ccccc21
• InChI: InChI=1S/C40H47N5O6/c1-40(2)31-17-9-10-18-32(31)45(38(40)49)30-22-25-42(26-23-30)37(48)33(21-20-28-13-5-3-6-14-28)43-24-12-11-19-34(43)51-35(46)27-44(39(41)50)36(47)29-15-7-4-8-16-29/h3-10,13-18,30,33-34H,11-12,19-27H2,1-2H3,(H2,41,50)/t33-,34+/m0/s1
• InChIKey: QHEPYAYXGZCPNG-SZAHLOSFSA-N
• XLogP: 4.88
• TPSA: 133.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.85
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidin-2-yl] 2-[benzoyl(carbamoyl)amino]acetate?

The IUPAC name of [(2R)-1-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidin-2-yl] 2-[benzoyl(carbamoyl)amino]acetate (CID 171060313) is [(2R)-1-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidin-2-yl] 2-[benzoyl(carbamoyl)amino]acetate.

What is the SMILES notation for [(2R)-1-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidin-2-yl] 2-[benzoyl(carbamoyl)amino]acetate?

The canonical SMILES for [(2R)-1-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidin-2-yl] 2-[benzoyl(carbamoyl)amino]acetate is CC1(C)C(=O)N(C2CCN(C(=O)[C@H](CCc3ccccc3)N3CCCC[C@H]3OC(=O)CN(C(N)=O)C(=O)c3ccccc3)CC2)c2ccccc21.

What is the InChIKey of [(2R)-1-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidin-2-yl] 2-[benzoyl(carbamoyl)amino]acetate?

The InChIKey is QHEPYAYXGZCPNG-SZAHLOSFSA-N. The full InChI is InChI=1S/C40H47N5O6/c1-40(2)31-17-9-10-18-32(31)45(38(40)49)30-22-25-42(26-23-30)37(48)33(21-20-28-13-5-3-6-14-28)43-24-12-11-19-34(43)51-35(46)27-44(39(41)50)36(47)29-15-7-4-8-16-29/h3-10,13-18,30,33-34H,11-12,19-27H2,1-2H3,(H2,41,50)/t33-,34+/m0/s1.

What are the key properties of [(2R)-1-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidin-2-yl] 2-[benzoyl(carbamoyl)amino]acetate?

[(2R)-1-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidin-2-yl] 2-[benzoyl(carbamoyl)amino]acetate has a molecular weight of 693.85 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidin-2-yl] 2-[benzoyl(carbamoyl)amino]acetate is sourced from PubChem (CID 171060313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).