tert-butyl 2-[[1-cyclohexyl-2-[4-methyl-2-[[1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]acetate

C29H49N5O7 — CID 143357252

About tert-butyl 2-[[1-cyclohexyl-2-[4-methyl-2-[[1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]acetate

tert-butyl 2-[[1-cyclohexyl-2-[4-methyl-2-[[1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]acetate (PubChem CID 143357252) has the molecular formula C29H49N5O7 and a molecular weight of 579.74 g/mol. Its IUPAC name is tert-butyl 2-[[1-cyclohexyl-2-[4-methyl-2-[[1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[1-cyclohexyl-2-[4-methyl-2-[[1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]acetate
• PubChem CID: 143357252
• Molecular Formula: C29H49N5O7
• Molecular Weight: 579.74 g/mol
• Exact Mass: 579.36
• IUPAC Name: tert-butyl 2-[[1-cyclohexyl-2-[4-methyl-2-[[1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]acetate
• SMILES: CCCCC(NC(=O)C1CC(C)CN1C(=O)C(NC(=O)NCC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NC
• InChI: InChI=1S/C29H49N5O7/c1-7-8-14-20(24(36)26(38)30-6)32-25(37)21-15-18(2)17-34(21)27(39)23(19-12-10-9-11-13-19)33-28(40)31-16-22(35)41-29(3,4)5/h18-21,23H,7-17H2,1-6H3,(H,30,38)(H,32,37)(H2,31,33,40)
• InChIKey: KNKVMFLFPRSOLE-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.74
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-cyclohexyl-2-[4-methyl-2-[[1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]acetate?

The IUPAC name of tert-butyl 2-[[1-cyclohexyl-2-[4-methyl-2-[[1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]acetate (CID 143357252) is tert-butyl 2-[[1-cyclohexyl-2-[4-methyl-2-[[1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]acetate.

What is the SMILES notation for tert-butyl 2-[[1-cyclohexyl-2-[4-methyl-2-[[1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]acetate?

The canonical SMILES for tert-butyl 2-[[1-cyclohexyl-2-[4-methyl-2-[[1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]acetate is CCCCC(NC(=O)C1CC(C)CN1C(=O)C(NC(=O)NCC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NC.

What is the InChIKey of tert-butyl 2-[[1-cyclohexyl-2-[4-methyl-2-[[1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]acetate?

The InChIKey is KNKVMFLFPRSOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N5O7/c1-7-8-14-20(24(36)26(38)30-6)32-25(37)21-15-18(2)17-34(21)27(39)23(19-12-10-9-11-13-19)33-28(40)31-16-22(35)41-29(3,4)5/h18-21,23H,7-17H2,1-6H3,(H,30,38)(H,32,37)(H2,31,33,40).

What are the key properties of tert-butyl 2-[[1-cyclohexyl-2-[4-methyl-2-[[1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]acetate?

tert-butyl 2-[[1-cyclohexyl-2-[4-methyl-2-[[1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]acetate has a molecular weight of 579.74 g/mol, XLogP of 1.80, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[1-cyclohexyl-2-[4-methyl-2-[[1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]acetate is sourced from PubChem (CID 143357252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).