tert-butyl N-[(2S)-1-[(2S)-2-[(4-amino-1-cyclohexyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane

About tert-butyl N-[(2S)-1-[(2S)-2-[(4-amino-1-cyclohexyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane

tert-butyl N-[(2S)-1-[(2S)-2-[(4-amino-1-cyclohexyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane (PubChem CID 158001079) has the molecular formula C29H52N4O6 and a molecular weight of 552.76 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S)-2-[(4-amino-1-cyclohexyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane.

Molecular Properties

Compound Name	tert-butyl N-[(2S)-1-[(2S)-2-[(4-amino-1-cyclohexyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane
PubChem CID	158001079
Molecular Formula	C29H52N4O6
Molecular Weight	552.76 g/mol
Exact Mass	552.39
IUPAC Name	tert-butyl N-[(2S)-1-[(2S)-2-[(4-amino-1-cyclohexyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane
SMILES	CC(C)(C)OC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(CC1CCCCC1)C(=O)C(N)=O)C(C)(C)C.CCC
InChI	InChI=1S/C26H44N4O6.C3H8/c1-25(2,3)20(29-24(35)36-26(4,5)6)23(34)30-14-10-13-18(30)22(33)28-17(19(31)21(27)32)15-16-11-8-7-9-12-16;1-3-2/h16-18,20H,7-15H2,1-6H3,(H2,27,32)(H,28,33)(H,29,35);3H2,1-2H3/t17?,18-,20+;/m0./s1
InChIKey	FDSYQIZMVKIHEH-CAWFCDACSA-N
XLogP	3.84
TPSA	147.90 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.76
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-[(4-amino-1-cyclohexyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-[(4-amino-1-cyclohexyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane (CID 158001079) is tert-butyl N-[(2S)-1-[(2S)-2-[(4-amino-1-cyclohexyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S)-2-[(4-amino-1-cyclohexyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S)-2-[(4-amino-1-cyclohexyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane is CC(C)(C)OC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(CC1CCCCC1)C(=O)C(N)=O)C(C)(C)C.CCC.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S)-2-[(4-amino-1-cyclohexyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane?

The InChIKey is FDSYQIZMVKIHEH-CAWFCDACSA-N. The full InChI is InChI=1S/C26H44N4O6.C3H8/c1-25(2,3)20(29-24(35)36-26(4,5)6)23(34)30-14-10-13-18(30)22(33)28-17(19(31)21(27)32)15-16-11-8-7-9-12-16;1-3-2/h16-18,20H,7-15H2,1-6H3,(H2,27,32)(H,28,33)(H,29,35);3H2,1-2H3/t17?,18-,20+;/m0./s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S)-2-[(4-amino-1-cyclohexyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane?

tert-butyl N-[(2S)-1-[(2S)-2-[(4-amino-1-cyclohexyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane has a molecular weight of 552.76 g/mol, XLogP of 3.84, 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-[(4-amino-1-cyclohexyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane is sourced from PubChem (CID 158001079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).