tert-butyl N-[(2S)-1-[(2S,3R)-2-[(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate

C30H50N4O7 — CID 163514664

About tert-butyl N-[(2S)-1-[(2S,3R)-2-[(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,3R)-2-[(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate (PubChem CID 163514664) has the molecular formula C30H50N4O7 and a molecular weight of 578.75 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,3R)-2-[(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S,3R)-2-[(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate
• PubChem CID: 163514664
• Molecular Formula: C30H50N4O7
• Molecular Weight: 578.75 g/mol
• Exact Mass: 578.37
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S,3R)-2-[(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate
• SMILES: CC(C)=CC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](C(C)C)[C@H]1C(=O)NC(CC1CCC1)C(O)C(N)=O
• InChI: InChI=1S/C30H50N4O7/c1-17(2)15-20(35)11-12-22(33-29(40)41-30(5,6)7)28(39)34-14-13-21(18(3)4)24(34)27(38)32-23(25(36)26(31)37)16-19-9-8-10-19/h15,18-19,21-25,36H,8-14,16H2,1-7H3,(H2,31,37)(H,32,38)(H,33,40)/t21-,22+,23?,24+,25?/m1/s1
• InChIKey: DFQYXTVTWOYKCP-FIGAZMTGSA-N
• XLogP: 2.59
• TPSA: 168.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.75
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S,3R)-2-[(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S,3R)-2-[(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate (CID 163514664) is tert-butyl N-[(2S)-1-[(2S,3R)-2-[(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,3R)-2-[(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,3R)-2-[(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate is CC(C)=CC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](C(C)C)[C@H]1C(=O)NC(CC1CCC1)C(O)C(N)=O.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,3R)-2-[(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate?

The InChIKey is DFQYXTVTWOYKCP-FIGAZMTGSA-N. The full InChI is InChI=1S/C30H50N4O7/c1-17(2)15-20(35)11-12-22(33-29(40)41-30(5,6)7)28(39)34-14-13-21(18(3)4)24(34)27(38)32-23(25(36)26(31)37)16-19-9-8-10-19/h15,18-19,21-25,36H,8-14,16H2,1-7H3,(H2,31,37)(H,32,38)(H,33,40)/t21-,22+,23?,24+,25?/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S,3R)-2-[(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S,3R)-2-[(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate has a molecular weight of 578.75 g/mol, XLogP of 2.59, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S,3R)-2-[(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate is sourced from PubChem (CID 163514664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).