tert-butyl N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)carbamoyl]-3-[(2S)-butan-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate

C30H52N4O6 — CID 149454634

About tert-butyl N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)carbamoyl]-3-[(2S)-butan-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate

tert-butyl N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)carbamoyl]-3-[(2S)-butan-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 149454634) has the molecular formula C30H52N4O6 and a molecular weight of 564.77 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)carbamoyl]-3-[(2S)-butan-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)carbamoyl]-3-[(2S)-butan-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• PubChem CID: 149454634
• Molecular Formula: C30H52N4O6
• Molecular Weight: 564.77 g/mol
• Exact Mass: 564.39
• IUPAC Name: tert-butyl N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)carbamoyl]-3-[(2S)-butan-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• SMILES: CC[C@H](C)C1CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCCCC2)[C@@H]1C(=O)NC(CC1CCC1)C(O)C(N)=O
• InChI: InChI=1S/C30H52N4O6/c1-6-18(2)21-15-16-34(24(21)27(37)32-22(25(35)26(31)36)17-19-11-10-12-19)28(38)23(20-13-8-7-9-14-20)33-29(39)40-30(3,4)5/h18-25,35H,6-17H2,1-5H3,(H2,31,36)(H,32,37)(H,33,39)/t18-,21?,22?,23-,24-,25?/m0/s1
• InChIKey: YYHNEEXXLGNBDI-RUCDKRJPSA-N
• XLogP: 3.24
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.77
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)carbamoyl]-3-[(2S)-butan-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)carbamoyl]-3-[(2S)-butan-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 149454634) is tert-butyl N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)carbamoyl]-3-[(2S)-butan-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)carbamoyl]-3-[(2S)-butan-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)carbamoyl]-3-[(2S)-butan-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is CC[C@H](C)C1CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCCCC2)[C@@H]1C(=O)NC(CC1CCC1)C(O)C(N)=O.

What is the InChIKey of tert-butyl N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)carbamoyl]-3-[(2S)-butan-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The InChIKey is YYHNEEXXLGNBDI-RUCDKRJPSA-N. The full InChI is InChI=1S/C30H52N4O6/c1-6-18(2)21-15-16-34(24(21)27(37)32-22(25(35)26(31)36)17-19-11-10-12-19)28(38)23(20-13-8-7-9-14-20)33-29(39)40-30(3,4)5/h18-25,35H,6-17H2,1-5H3,(H2,31,36)(H,32,37)(H,33,39)/t18-,21?,22?,23-,24-,25?/m0/s1.

What are the key properties of tert-butyl N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)carbamoyl]-3-[(2S)-butan-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

tert-butyl N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)carbamoyl]-3-[(2S)-butan-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 564.77 g/mol, XLogP of 3.24, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)carbamoyl]-3-[(2S)-butan-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 149454634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).