(3R)-N-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidine-3-carboxamide;phosphoric acid

C31H43N4O7P — CID 175854080

About (3R)-N-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidine-3-carboxamide;phosphoric acid

(3R)-N-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidine-3-carboxamide;phosphoric acid (PubChem CID 175854080) has the molecular formula C31H43N4O7P and a molecular weight of 614.68 g/mol. Its IUPAC name is (3R)-N-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidine-3-carboxamide;phosphoric acid.

Molecular Properties

• Compound Name: (3R)-N-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidine-3-carboxamide;phosphoric acid
• PubChem CID: 175854080
• Molecular Formula: C31H43N4O7P
• Molecular Weight: 614.68 g/mol
• Exact Mass: 614.29
• IUPAC Name: (3R)-N-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidine-3-carboxamide;phosphoric acid
• SMILES: CC1(C)C(=O)N(C2CCN(C(=O)[C@H](CCc3ccccc3)NC(=O)[C@@H]3CCCNC3)CC2)c2ccccc21.O=P(O)(O)O
• InChI: InChI=1S/C31H40N4O3.H3O4P/c1-31(2)25-12-6-7-13-27(25)35(30(31)38)24-16-19-34(20-17-24)29(37)26(15-14-22-9-4-3-5-10-22)33-28(36)23-11-8-18-32-21-23;1-5(2,3)4/h3-7,9-10,12-13,23-24,26,32H,8,11,14-21H2,1-2H3,(H,33,36);(H3,1,2,3,4)/t23-,26+;/m1./s1
• InChIKey: WEJWQEXMLQWHNM-VHNLPELQSA-N
• XLogP: 2.49
• TPSA: 159.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.68
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidine-3-carboxamide;phosphoric acid?

The IUPAC name of (3R)-N-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidine-3-carboxamide;phosphoric acid (CID 175854080) is (3R)-N-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidine-3-carboxamide;phosphoric acid.

What is the SMILES notation for (3R)-N-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidine-3-carboxamide;phosphoric acid?

The canonical SMILES for (3R)-N-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidine-3-carboxamide;phosphoric acid is CC1(C)C(=O)N(C2CCN(C(=O)[C@H](CCc3ccccc3)NC(=O)[C@@H]3CCCNC3)CC2)c2ccccc21.O=P(O)(O)O.

What is the InChIKey of (3R)-N-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidine-3-carboxamide;phosphoric acid?

The InChIKey is WEJWQEXMLQWHNM-VHNLPELQSA-N. The full InChI is InChI=1S/C31H40N4O3.H3O4P/c1-31(2)25-12-6-7-13-27(25)35(30(31)38)24-16-19-34(20-17-24)29(37)26(15-14-22-9-4-3-5-10-22)33-28(36)23-11-8-18-32-21-23;1-5(2,3)4/h3-7,9-10,12-13,23-24,26,32H,8,11,14-21H2,1-2H3,(H,33,36);(H3,1,2,3,4)/t23-,26+;/m1./s1.

What are the key properties of (3R)-N-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidine-3-carboxamide;phosphoric acid?

(3R)-N-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidine-3-carboxamide;phosphoric acid has a molecular weight of 614.68 g/mol, XLogP of 2.49, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidine-3-carboxamide;phosphoric acid is sourced from PubChem (CID 175854080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).