buta-1,3-diene;tert-butyl N-[1-cyclohexyl-2-oxo-2-[2-[[6,6,6-trifluoro-1,2-dioxo-1-[[2-oxo-2-(pent-4-en-2-ylamino)ethyl]amino]hexan-3-yl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate;N,N-dimethylformamide;ethane;propane

C43H75F3N6O8 — CID 143355222

IUPACbuta-1,3-diene;tert-butyl N-[1-cyclohexyl-2-oxo-2-[2-[[6,6,6-trifluoro-1,2-dioxo-1-[[2-oxo-2-(pent-4-en-2-ylamino)ethyl]amino]hexan-3-yl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate;N,N-dimethylformamide;ethane;propane
SMILESC=CC=C.C=CCC(C)NC(=O)CNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)C1CCCN1C(=O)C(NC(=O)OC(C)(C)C)C1CCCCC1.CC.CCC.CN(C)C=O
InChIInChI=1S/C31H48F3N5O7.C4H6.C3H7NO.C3H8.C2H6/c1-6-11-19(2)36-23(40)18-35-27(43)25(41)21(15-16-31(32,33)34)37-26(42)22-14-10-17-39(22)28(44)24(20-12-8-7-9-13-20)38-29(45)46-30(3,4)5;1-3-4-2;1-4(2)3-5;1-3-2;1-2/h6,19-22,24H,1,7-18H2,2-5H3,(H,35,43)(H,36,40)(H,37,42)(H,38,45);3-4H,1-2H2;3H,1-2H3;3H2,1-2H3;1-2H3
InChIKeyHMHGBULJXFAXOC-UHFFFAOYSA-N
MW861.10 g/mol
LogP6.55
Rot. Bonds16

About buta-1,3-diene;tert-butyl N-[1-cyclohexyl-2-oxo-2-[2-[[6,6,6-trifluoro-1,2-dioxo-1-[[2-oxo-2-(pent-4-en-2-ylamino)ethyl]amino]hexan-3-yl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate;N,N-dimethylformamide;ethane;propane

buta-1,3-diene;tert-butyl N-[1-cyclohexyl-2-oxo-2-[2-[[6,6,6-trifluoro-1,2-dioxo-1-[[2-oxo-2-(pent-4-en-2-ylamino)ethyl]amino]hexan-3-yl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate;N,N-dimethylformamide;ethane;propane (PubChem CID 143355222) has the molecular formula C43H75F3N6O8 and a molecular weight of 861.10 g/mol. Its IUPAC name is buta-1,3-diene;tert-butyl N-[1-cyclohexyl-2-oxo-2-[2-[[6,6,6-trifluoro-1,2-dioxo-1-[[2-oxo-2-(pent-4-en-2-ylamino)ethyl]amino]hexan-3-yl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate;N,N-dimethylformamide;ethane;propane.

Molecular Properties

Compound Namebuta-1,3-diene;tert-butyl N-[1-cyclohexyl-2-oxo-2-[2-[[6,6,6-trifluoro-1,2-dioxo-1-[[2-oxo-2-(pent-4-en-2-ylamino)ethyl]amino]hexan-3-yl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate;N,N-dimethylformamide;ethane;propane
PubChem CID143355222
Molecular FormulaC43H75F3N6O8
Molecular Weight861.10 g/mol
Exact Mass860.56
IUPAC Namebuta-1,3-diene;tert-butyl N-[1-cyclohexyl-2-oxo-2-[2-[[6,6,6-trifluoro-1,2-dioxo-1-[[2-oxo-2-(pent-4-en-2-ylamino)ethyl]amino]hexan-3-yl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate;N,N-dimethylformamide;ethane;propane
SMILESC=CC=C.C=CCC(C)NC(=O)CNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)C1CCCN1C(=O)C(NC(=O)OC(C)(C)C)C1CCCCC1.CC.CCC.CN(C)C=O
InChIInChI=1S/C31H48F3N5O7.C4H6.C3H7NO.C3H8.C2H6/c1-6-11-19(2)36-23(40)18-35-27(43)25(41)21(15-16-31(32,33)34)37-26(42)22-14-10-17-39(22)28(44)24(20-12-8-7-9-13-20)38-29(45)46-30(3,4)5;1-3-4-2;1-4(2)3-5;1-3-2;1-2/h6,19-22,24H,1,7-18H2,2-5H3,(H,35,43)(H,36,40)(H,37,42)(H,38,45);3-4H,1-2H2;3H,1-2H3;3H2,1-2H3;1-2H3
InChIKeyHMHGBULJXFAXOC-UHFFFAOYSA-N
XLogP6.55
TPSA183.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.10
LogP ≤ 56.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze buta-1,3-diene;tert-butyl N-[1-cyclohexyl-2-oxo-2-[2-[[6,6,6-trifluoro-1,2-dioxo-1-[[2-oxo-2-(pent-4-en-2-ylamino)ethyl]amino]hexan-3-yl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate;N,N-dimethylformamide;ethane;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;tert-butyl N-[1-cyclohexyl-2-oxo-2-[2-[[6,6,6-trifluoro-1,2-dioxo-1-[[2-oxo-2-(pent-4-en-2-ylamino)ethyl]amino]hexan-3-yl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate;N,N-dimethylformamide;ethane;propane?
The IUPAC name of buta-1,3-diene;tert-butyl N-[1-cyclohexyl-2-oxo-2-[2-[[6,6,6-trifluoro-1,2-dioxo-1-[[2-oxo-2-(pent-4-en-2-ylamino)ethyl]amino]hexan-3-yl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate;N,N-dimethylformamide;ethane;propane (CID 143355222) is buta-1,3-diene;tert-butyl N-[1-cyclohexyl-2-oxo-2-[2-[[6,6,6-trifluoro-1,2-dioxo-1-[[2-oxo-2-(pent-4-en-2-ylamino)ethyl]amino]hexan-3-yl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate;N,N-dimethylformamide;ethane;propane.
What is the SMILES notation for buta-1,3-diene;tert-butyl N-[1-cyclohexyl-2-oxo-2-[2-[[6,6,6-trifluoro-1,2-dioxo-1-[[2-oxo-2-(pent-4-en-2-ylamino)ethyl]amino]hexan-3-yl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate;N,N-dimethylformamide;ethane;propane?
The canonical SMILES for buta-1,3-diene;tert-butyl N-[1-cyclohexyl-2-oxo-2-[2-[[6,6,6-trifluoro-1,2-dioxo-1-[[2-oxo-2-(pent-4-en-2-ylamino)ethyl]amino]hexan-3-yl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate;N,N-dimethylformamide;ethane;propane is C=CC=C.C=CCC(C)NC(=O)CNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)C1CCCN1C(=O)C(NC(=O)OC(C)(C)C)C1CCCCC1.CC.CCC.CN(C)C=O.
What is the InChIKey of buta-1,3-diene;tert-butyl N-[1-cyclohexyl-2-oxo-2-[2-[[6,6,6-trifluoro-1,2-dioxo-1-[[2-oxo-2-(pent-4-en-2-ylamino)ethyl]amino]hexan-3-yl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate;N,N-dimethylformamide;ethane;propane?
The InChIKey is HMHGBULJXFAXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48F3N5O7.C4H6.C3H7NO.C3H8.C2H6/c1-6-11-19(2)36-23(40)18-35-27(43)25(41)21(15-16-31(32,33)34)37-26(42)22-14-10-17-39(22)28(44)24(20-12-8-7-9-13-20)38-29(45)46-30(3,4)5;1-3-4-2;1-4(2)3-5;1-3-2;1-2/h6,19-22,24H,1,7-18H2,2-5H3,(H,35,43)(H,36,40)(H,37,42)(H,38,45);3-4H,1-2H2;3H,1-2H3;3H2,1-2H3;1-2H3.
What are the key properties of buta-1,3-diene;tert-butyl N-[1-cyclohexyl-2-oxo-2-[2-[[6,6,6-trifluoro-1,2-dioxo-1-[[2-oxo-2-(pent-4-en-2-ylamino)ethyl]amino]hexan-3-yl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate;N,N-dimethylformamide;ethane;propane?
buta-1,3-diene;tert-butyl N-[1-cyclohexyl-2-oxo-2-[2-[[6,6,6-trifluoro-1,2-dioxo-1-[[2-oxo-2-(pent-4-en-2-ylamino)ethyl]amino]hexan-3-yl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate;N,N-dimethylformamide;ethane;propane has a molecular weight of 861.10 g/mol, XLogP of 6.55, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;tert-butyl N-[1-cyclohexyl-2-oxo-2-[2-[[6,6,6-trifluoro-1,2-dioxo-1-[[2-oxo-2-(pent-4-en-2-ylamino)ethyl]amino]hexan-3-yl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate;N,N-dimethylformamide;ethane;propane is sourced from PubChem (CID 143355222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).