tert-butyl N-[1-cyclohexyl-2-[2-[[1-[[2-[[(4Z,6Z)-1-(dimethylamino)-1-oxoocta-4,6-dien-2-yl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;propane;prop-1-yne

C42H67F3N6O8 — CID 143352731

IUPACtert-butyl N-[1-cyclohexyl-2-[2-[[1-[[2-[[(4Z,6Z)-1-(dimethylamino)-1-oxoocta-4,6-dien-2-yl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;propane;prop-1-yne
SMILESC#CC.C/C=C\C=C/CC(NC(=O)CNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)C1CCCN1C(=O)C(NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)N(C)C.CCC
InChIInChI=1S/C36H55F3N6O8.C3H8.C3H4/c1-7-8-9-13-17-25(32(50)44(5)6)41-27(46)22-40-31(49)29(47)24(19-20-36(37,38)39)42-30(48)26-18-14-21-45(26)33(51)28(23-15-11-10-12-16-23)43-34(52)53-35(2,3)4;2*1-3-2/h7-9,13,23-26,28H,10-12,14-22H2,1-6H3,(H,40,49)(H,41,46)(H,42,48)(H,43,52);3H2,1-2H3;1H,2H3/b8-7-,13-9-;;
InChIKeyNRQLAYPLYMNUQP-FZVNJRTRSA-N
MW841.03 g/mol
LogP5.11
Rot. Bonds16

About tert-butyl N-[1-cyclohexyl-2-[2-[[1-[[2-[[(4Z,6Z)-1-(dimethylamino)-1-oxoocta-4,6-dien-2-yl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;propane;prop-1-yne

tert-butyl N-[1-cyclohexyl-2-[2-[[1-[[2-[[(4Z,6Z)-1-(dimethylamino)-1-oxoocta-4,6-dien-2-yl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;propane;prop-1-yne (PubChem CID 143352731) has the molecular formula C42H67F3N6O8 and a molecular weight of 841.03 g/mol. Its IUPAC name is tert-butyl N-[1-cyclohexyl-2-[2-[[1-[[2-[[(4Z,6Z)-1-(dimethylamino)-1-oxoocta-4,6-dien-2-yl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;propane;prop-1-yne.

Molecular Properties

Compound Nametert-butyl N-[1-cyclohexyl-2-[2-[[1-[[2-[[(4Z,6Z)-1-(dimethylamino)-1-oxoocta-4,6-dien-2-yl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;propane;prop-1-yne
PubChem CID143352731
Molecular FormulaC42H67F3N6O8
Molecular Weight841.03 g/mol
Exact Mass840.50
IUPAC Nametert-butyl N-[1-cyclohexyl-2-[2-[[1-[[2-[[(4Z,6Z)-1-(dimethylamino)-1-oxoocta-4,6-dien-2-yl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;propane;prop-1-yne
SMILESC#CC.C/C=C\C=C/CC(NC(=O)CNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)C1CCCN1C(=O)C(NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)N(C)C.CCC
InChIInChI=1S/C36H55F3N6O8.C3H8.C3H4/c1-7-8-9-13-17-25(32(50)44(5)6)41-27(46)22-40-31(49)29(47)24(19-20-36(37,38)39)42-30(48)26-18-14-21-45(26)33(51)28(23-15-11-10-12-16-23)43-34(52)53-35(2,3)4;2*1-3-2/h7-9,13,23-26,28H,10-12,14-22H2,1-6H3,(H,40,49)(H,41,46)(H,42,48)(H,43,52);3H2,1-2H3;1H,2H3/b8-7-,13-9-;;
InChIKeyNRQLAYPLYMNUQP-FZVNJRTRSA-N
XLogP5.11
TPSA183.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.03
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-cyclohexyl-2-[2-[[1-[[2-[[(4Z,6Z)-1-(dimethylamino)-1-oxoocta-4,6-dien-2-yl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;propane;prop-1-yne with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-cyclohexyl-2-[2-[[1-[[2-[[(4Z,6Z)-1-(dimethylamino)-1-oxoocta-4,6-dien-2-yl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;propane;prop-1-yne?
The IUPAC name of tert-butyl N-[1-cyclohexyl-2-[2-[[1-[[2-[[(4Z,6Z)-1-(dimethylamino)-1-oxoocta-4,6-dien-2-yl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;propane;prop-1-yne (CID 143352731) is tert-butyl N-[1-cyclohexyl-2-[2-[[1-[[2-[[(4Z,6Z)-1-(dimethylamino)-1-oxoocta-4,6-dien-2-yl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;propane;prop-1-yne.
What is the SMILES notation for tert-butyl N-[1-cyclohexyl-2-[2-[[1-[[2-[[(4Z,6Z)-1-(dimethylamino)-1-oxoocta-4,6-dien-2-yl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;propane;prop-1-yne?
The canonical SMILES for tert-butyl N-[1-cyclohexyl-2-[2-[[1-[[2-[[(4Z,6Z)-1-(dimethylamino)-1-oxoocta-4,6-dien-2-yl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;propane;prop-1-yne is C#CC.C/C=C\C=C/CC(NC(=O)CNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)C1CCCN1C(=O)C(NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)N(C)C.CCC.
What is the InChIKey of tert-butyl N-[1-cyclohexyl-2-[2-[[1-[[2-[[(4Z,6Z)-1-(dimethylamino)-1-oxoocta-4,6-dien-2-yl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;propane;prop-1-yne?
The InChIKey is NRQLAYPLYMNUQP-FZVNJRTRSA-N. The full InChI is InChI=1S/C36H55F3N6O8.C3H8.C3H4/c1-7-8-9-13-17-25(32(50)44(5)6)41-27(46)22-40-31(49)29(47)24(19-20-36(37,38)39)42-30(48)26-18-14-21-45(26)33(51)28(23-15-11-10-12-16-23)43-34(52)53-35(2,3)4;2*1-3-2/h7-9,13,23-26,28H,10-12,14-22H2,1-6H3,(H,40,49)(H,41,46)(H,42,48)(H,43,52);3H2,1-2H3;1H,2H3/b8-7-,13-9-;;.
What are the key properties of tert-butyl N-[1-cyclohexyl-2-[2-[[1-[[2-[[(4Z,6Z)-1-(dimethylamino)-1-oxoocta-4,6-dien-2-yl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;propane;prop-1-yne?
tert-butyl N-[1-cyclohexyl-2-[2-[[1-[[2-[[(4Z,6Z)-1-(dimethylamino)-1-oxoocta-4,6-dien-2-yl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;propane;prop-1-yne has a molecular weight of 841.03 g/mol, XLogP of 5.11, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-cyclohexyl-2-[2-[[1-[[2-[[(4Z,6Z)-1-(dimethylamino)-1-oxoocta-4,6-dien-2-yl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;propane;prop-1-yne is sourced from PubChem (CID 143352731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).