tert-butyl N-[(2S)-1-[(2S)-2-[[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3,4,4-trimethylpiperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C28H48N4O6 — CID 163941679

About tert-butyl N-[(2S)-1-[(2S)-2-[[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3,4,4-trimethylpiperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S)-2-[[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3,4,4-trimethylpiperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 163941679) has the molecular formula C28H48N4O6 and a molecular weight of 536.71 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S)-2-[[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3,4,4-trimethylpiperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S)-2-[[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3,4,4-trimethylpiperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 163941679
• Molecular Formula: C28H48N4O6
• Molecular Weight: 536.71 g/mol
• Exact Mass: 536.36
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S)-2-[[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3,4,4-trimethylpiperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1C(C)C(C)(C)CCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C28H48N4O6/c1-16-19(22(34)30-18(15-17-11-12-17)20(33)23(35)29-10)32(14-13-28(16,8)9)24(36)21(26(2,3)4)31-25(37)38-27(5,6)7/h16-19,21H,11-15H2,1-10H3,(H,29,35)(H,30,34)(H,31,37)/t16?,18?,19-,21+/m0/s1
• InChIKey: RRNIKNDPTNITIF-LDVNLBKXSA-N
• XLogP: 2.79
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.71
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-[[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3,4,4-trimethylpiperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-[[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3,4,4-trimethylpiperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 163941679) is tert-butyl N-[(2S)-1-[(2S)-2-[[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3,4,4-trimethylpiperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S)-2-[[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3,4,4-trimethylpiperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S)-2-[[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3,4,4-trimethylpiperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1C(C)C(C)(C)CCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S)-2-[[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3,4,4-trimethylpiperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is RRNIKNDPTNITIF-LDVNLBKXSA-N. The full InChI is InChI=1S/C28H48N4O6/c1-16-19(22(34)30-18(15-17-11-12-17)20(33)23(35)29-10)32(14-13-28(16,8)9)24(36)21(26(2,3)4)31-25(37)38-27(5,6)7/h16-19,21H,11-15H2,1-10H3,(H,29,35)(H,30,34)(H,31,37)/t16?,18?,19-,21+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S)-2-[[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3,4,4-trimethylpiperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S)-2-[[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3,4,4-trimethylpiperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 536.71 g/mol, XLogP of 2.79, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S)-2-[[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3,4,4-trimethylpiperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 163941679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).