(3S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-phenylpiperidine-3-carboxamide

C31H47N5O5 — CID 24880300

About (3S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-phenylpiperidine-3-carboxamide

(3S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-phenylpiperidine-3-carboxamide (PubChem CID 24880300) has the molecular formula C31H47N5O5 and a molecular weight of 569.75 g/mol. Its IUPAC name is (3S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-phenylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-phenylpiperidine-3-carboxamide
• PubChem CID: 24880300
• Molecular Formula: C31H47N5O5
• Molecular Weight: 569.75 g/mol
• Exact Mass: 569.36
• IUPAC Name: (3S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-phenylpiperidine-3-carboxamide
• SMILES: CC(C)(C)NC(=O)N[C@H](C(=O)N1CC[C@@H](c2ccccc2)[C@H](C(=O)NC(CC2CCC2)C(=O)C(N)=O)C1)C(C)(C)C
• InChI: InChI=1S/C31H47N5O5/c1-30(2,3)25(34-29(41)35-31(4,5)6)28(40)36-16-15-21(20-13-8-7-9-14-20)22(18-36)27(39)33-23(24(37)26(32)38)17-19-11-10-12-19/h7-9,13-14,19,21-23,25H,10-12,15-18H2,1-6H3,(H2,32,38)(H,33,39)(H2,34,35,41)/t21-,22+,23?,25+/m0/s1
• InChIKey: SWATUFYZGUYCOC-AIZWBZKKSA-N
• XLogP: 2.86
• TPSA: 150.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.75
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-phenylpiperidine-3-carboxamide?

The IUPAC name of (3S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-phenylpiperidine-3-carboxamide (CID 24880300) is (3S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-phenylpiperidine-3-carboxamide.

What is the SMILES notation for (3S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-phenylpiperidine-3-carboxamide?

The canonical SMILES for (3S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-phenylpiperidine-3-carboxamide is CC(C)(C)NC(=O)N[C@H](C(=O)N1CC[C@@H](c2ccccc2)[C@H](C(=O)NC(CC2CCC2)C(=O)C(N)=O)C1)C(C)(C)C.

What is the InChIKey of (3S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-phenylpiperidine-3-carboxamide?

The InChIKey is SWATUFYZGUYCOC-AIZWBZKKSA-N. The full InChI is InChI=1S/C31H47N5O5/c1-30(2,3)25(34-29(41)35-31(4,5)6)28(40)36-16-15-21(20-13-8-7-9-14-20)22(18-36)27(39)33-23(24(37)26(32)38)17-19-11-10-12-19/h7-9,13-14,19,21-23,25H,10-12,15-18H2,1-6H3,(H2,32,38)(H,33,39)(H2,34,35,41)/t21-,22+,23?,25+/m0/s1.

What are the key properties of (3S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-phenylpiperidine-3-carboxamide?

(3S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-phenylpiperidine-3-carboxamide has a molecular weight of 569.75 g/mol, XLogP of 2.86, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-phenylpiperidine-3-carboxamide is sourced from PubChem (CID 24880300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).