tert-butyl N-[2-[2-[[4-[[2-[[1-cyclohepta-1,3,6-trien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate;1,1,1-trifluoropropane

C38H57F3N6O8 — CID 143360633

IUPACtert-butyl N-[2-[2-[[4-[[2-[[1-cyclohepta-1,3,6-trien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate;1,1,1-trifluoropropane
SMILESCC(NC(=O)C1CCCN1C(=O)C(NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)C1=CC=CCC=C1.CCC(F)(F)F
InChIInChI=1S/C35H52N6O8.C3H5F3/c1-22(29(43)31(45)36-21-26(42)38-27(32(46)40(5)6)23-15-10-7-8-11-16-23)37-30(44)25-19-14-20-41(25)33(47)28(24-17-12-9-13-18-24)39-34(48)49-35(2,3)4;1-2-3(4,5)6/h7,10-11,15-16,22,24-25,27-28H,8-9,12-14,17-21H2,1-6H3,(H,36,45)(H,37,44)(H,38,42)(H,39,48);2H2,1H3
InChIKeyFISMLHRMLHOZMK-UHFFFAOYSA-N
MW782.90 g/mol
LogP3.62
Rot. Bonds12

About tert-butyl N-[2-[2-[[4-[[2-[[1-cyclohepta-1,3,6-trien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate;1,1,1-trifluoropropane

tert-butyl N-[2-[2-[[4-[[2-[[1-cyclohepta-1,3,6-trien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate;1,1,1-trifluoropropane (PubChem CID 143360633) has the molecular formula C38H57F3N6O8 and a molecular weight of 782.90 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[[4-[[2-[[1-cyclohepta-1,3,6-trien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate;1,1,1-trifluoropropane.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[[4-[[2-[[1-cyclohepta-1,3,6-trien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate;1,1,1-trifluoropropane
PubChem CID143360633
Molecular FormulaC38H57F3N6O8
Molecular Weight782.90 g/mol
Exact Mass782.42
IUPAC Nametert-butyl N-[2-[2-[[4-[[2-[[1-cyclohepta-1,3,6-trien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate;1,1,1-trifluoropropane
SMILESCC(NC(=O)C1CCCN1C(=O)C(NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)C1=CC=CCC=C1.CCC(F)(F)F
InChIInChI=1S/C35H52N6O8.C3H5F3/c1-22(29(43)31(45)36-21-26(42)38-27(32(46)40(5)6)23-15-10-7-8-11-16-23)37-30(44)25-19-14-20-41(25)33(47)28(24-17-12-9-13-18-24)39-34(48)49-35(2,3)4;1-2-3(4,5)6/h7,10-11,15-16,22,24-25,27-28H,8-9,12-14,17-21H2,1-6H3,(H,36,45)(H,37,44)(H,38,42)(H,39,48);2H2,1H3
InChIKeyFISMLHRMLHOZMK-UHFFFAOYSA-N
XLogP3.62
TPSA183.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500782.90
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[2-[[4-[[2-[[1-cyclohepta-1,3,6-trien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate;1,1,1-trifluoropropane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[[4-[[2-[[1-cyclohepta-1,3,6-trien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate;1,1,1-trifluoropropane?
The IUPAC name of tert-butyl N-[2-[2-[[4-[[2-[[1-cyclohepta-1,3,6-trien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate;1,1,1-trifluoropropane (CID 143360633) is tert-butyl N-[2-[2-[[4-[[2-[[1-cyclohepta-1,3,6-trien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate;1,1,1-trifluoropropane.
What is the SMILES notation for tert-butyl N-[2-[2-[[4-[[2-[[1-cyclohepta-1,3,6-trien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate;1,1,1-trifluoropropane?
The canonical SMILES for tert-butyl N-[2-[2-[[4-[[2-[[1-cyclohepta-1,3,6-trien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate;1,1,1-trifluoropropane is CC(NC(=O)C1CCCN1C(=O)C(NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)C1=CC=CCC=C1.CCC(F)(F)F.
What is the InChIKey of tert-butyl N-[2-[2-[[4-[[2-[[1-cyclohepta-1,3,6-trien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate;1,1,1-trifluoropropane?
The InChIKey is FISMLHRMLHOZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52N6O8.C3H5F3/c1-22(29(43)31(45)36-21-26(42)38-27(32(46)40(5)6)23-15-10-7-8-11-16-23)37-30(44)25-19-14-20-41(25)33(47)28(24-17-12-9-13-18-24)39-34(48)49-35(2,3)4;1-2-3(4,5)6/h7,10-11,15-16,22,24-25,27-28H,8-9,12-14,17-21H2,1-6H3,(H,36,45)(H,37,44)(H,38,42)(H,39,48);2H2,1H3.
What are the key properties of tert-butyl N-[2-[2-[[4-[[2-[[1-cyclohepta-1,3,6-trien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate;1,1,1-trifluoropropane?
tert-butyl N-[2-[2-[[4-[[2-[[1-cyclohepta-1,3,6-trien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate;1,1,1-trifluoropropane has a molecular weight of 782.90 g/mol, XLogP of 3.62, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[[4-[[2-[[1-cyclohepta-1,3,6-trien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate;1,1,1-trifluoropropane is sourced from PubChem (CID 143360633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).