N-[1-cyclobutyl-4-[[2-[[1-cyclohexa-2,4-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-(methylamino)pentanoyl]pyrrolidine-2-carboxamide;ethane;2-methylpropane;(1,1,1-trifluoro-2-methylpropan-2-yl) formate

C46H81F3N6O8 — CID 143360032

IUPACN-[1-cyclobutyl-4-[[2-[[1-cyclohexa-2,4-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-(methylamino)pentanoyl]pyrrolidine-2-carboxamide;ethane;2-methylpropane;(1,1,1-trifluoro-2-methylpropan-2-yl) formate
SMILESCC.CC.CC(C)(OC=O)C(F)(F)F.CC(C)C.CCC(C)(C)C(NC)C(=O)N1CCCC1C(=O)NC(CC1CCC1)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)C1C=CC=CC1
InChIInChI=1S/C33H52N6O6.C5H7F3O2.C4H10.2C2H6/c1-7-33(2,3)28(34-4)32(45)39-18-12-17-24(39)29(42)36-23(19-21-13-11-14-21)27(41)30(43)35-20-25(40)37-26(31(44)38(5)6)22-15-9-8-10-16-22;1-4(2,10-3-9)5(6,7)8;1-4(2)3;2*1-2/h8-10,15,21-24,26,28,34H,7,11-14,16-20H2,1-6H3,(H,35,43)(H,36,42)(H,37,40);3H,1-2H3;4H,1-3H3;2*1-2H3
InChIKeyLDMYGUAVJZZCAV-UHFFFAOYSA-N
MW903.18 g/mol
LogP6.28
Rot. Bonds17

About N-[1-cyclobutyl-4-[[2-[[1-cyclohexa-2,4-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-(methylamino)pentanoyl]pyrrolidine-2-carboxamide;ethane;2-methylpropane;(1,1,1-trifluoro-2-methylpropan-2-yl) formate

N-[1-cyclobutyl-4-[[2-[[1-cyclohexa-2,4-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-(methylamino)pentanoyl]pyrrolidine-2-carboxamide;ethane;2-methylpropane;(1,1,1-trifluoro-2-methylpropan-2-yl) formate (PubChem CID 143360032) has the molecular formula C46H81F3N6O8 and a molecular weight of 903.18 g/mol. Its IUPAC name is N-[1-cyclobutyl-4-[[2-[[1-cyclohexa-2,4-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-(methylamino)pentanoyl]pyrrolidine-2-carboxamide;ethane;2-methylpropane;(1,1,1-trifluoro-2-methylpropan-2-yl) formate.

Molecular Properties

Compound NameN-[1-cyclobutyl-4-[[2-[[1-cyclohexa-2,4-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-(methylamino)pentanoyl]pyrrolidine-2-carboxamide;ethane;2-methylpropane;(1,1,1-trifluoro-2-methylpropan-2-yl) formate
PubChem CID143360032
Molecular FormulaC46H81F3N6O8
Molecular Weight903.18 g/mol
Exact Mass902.61
IUPAC NameN-[1-cyclobutyl-4-[[2-[[1-cyclohexa-2,4-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-(methylamino)pentanoyl]pyrrolidine-2-carboxamide;ethane;2-methylpropane;(1,1,1-trifluoro-2-methylpropan-2-yl) formate
SMILESCC.CC.CC(C)(OC=O)C(F)(F)F.CC(C)C.CCC(C)(C)C(NC)C(=O)N1CCCC1C(=O)NC(CC1CCC1)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)C1C=CC=CC1
InChIInChI=1S/C33H52N6O6.C5H7F3O2.C4H10.2C2H6/c1-7-33(2,3)28(34-4)32(45)39-18-12-17-24(39)29(42)36-23(19-21-13-11-14-21)27(41)30(43)35-20-25(40)37-26(31(44)38(5)6)22-15-9-8-10-16-22;1-4(2,10-3-9)5(6,7)8;1-4(2)3;2*1-2/h8-10,15,21-24,26,28,34H,7,11-14,16-20H2,1-6H3,(H,35,43)(H,36,42)(H,37,40);3H,1-2H3;4H,1-3H3;2*1-2H3
InChIKeyLDMYGUAVJZZCAV-UHFFFAOYSA-N
XLogP6.28
TPSA183.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.18
LogP ≤ 56.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-cyclobutyl-4-[[2-[[1-cyclohexa-2,4-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-(methylamino)pentanoyl]pyrrolidine-2-carboxamide;ethane;2-methylpropane;(1,1,1-trifluoro-2-methylpropan-2-yl) formate?
The IUPAC name of N-[1-cyclobutyl-4-[[2-[[1-cyclohexa-2,4-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-(methylamino)pentanoyl]pyrrolidine-2-carboxamide;ethane;2-methylpropane;(1,1,1-trifluoro-2-methylpropan-2-yl) formate (CID 143360032) is N-[1-cyclobutyl-4-[[2-[[1-cyclohexa-2,4-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-(methylamino)pentanoyl]pyrrolidine-2-carboxamide;ethane;2-methylpropane;(1,1,1-trifluoro-2-methylpropan-2-yl) formate.
What is the SMILES notation for N-[1-cyclobutyl-4-[[2-[[1-cyclohexa-2,4-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-(methylamino)pentanoyl]pyrrolidine-2-carboxamide;ethane;2-methylpropane;(1,1,1-trifluoro-2-methylpropan-2-yl) formate?
The canonical SMILES for N-[1-cyclobutyl-4-[[2-[[1-cyclohexa-2,4-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-(methylamino)pentanoyl]pyrrolidine-2-carboxamide;ethane;2-methylpropane;(1,1,1-trifluoro-2-methylpropan-2-yl) formate is CC.CC.CC(C)(OC=O)C(F)(F)F.CC(C)C.CCC(C)(C)C(NC)C(=O)N1CCCC1C(=O)NC(CC1CCC1)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)C1C=CC=CC1.
What is the InChIKey of N-[1-cyclobutyl-4-[[2-[[1-cyclohexa-2,4-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-(methylamino)pentanoyl]pyrrolidine-2-carboxamide;ethane;2-methylpropane;(1,1,1-trifluoro-2-methylpropan-2-yl) formate?
The InChIKey is LDMYGUAVJZZCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52N6O6.C5H7F3O2.C4H10.2C2H6/c1-7-33(2,3)28(34-4)32(45)39-18-12-17-24(39)29(42)36-23(19-21-13-11-14-21)27(41)30(43)35-20-25(40)37-26(31(44)38(5)6)22-15-9-8-10-16-22;1-4(2,10-3-9)5(6,7)8;1-4(2)3;2*1-2/h8-10,15,21-24,26,28,34H,7,11-14,16-20H2,1-6H3,(H,35,43)(H,36,42)(H,37,40);3H,1-2H3;4H,1-3H3;2*1-2H3.
What are the key properties of N-[1-cyclobutyl-4-[[2-[[1-cyclohexa-2,4-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-(methylamino)pentanoyl]pyrrolidine-2-carboxamide;ethane;2-methylpropane;(1,1,1-trifluoro-2-methylpropan-2-yl) formate?
N-[1-cyclobutyl-4-[[2-[[1-cyclohexa-2,4-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-(methylamino)pentanoyl]pyrrolidine-2-carboxamide;ethane;2-methylpropane;(1,1,1-trifluoro-2-methylpropan-2-yl) formate has a molecular weight of 903.18 g/mol, XLogP of 6.28, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclobutyl-4-[[2-[[1-cyclohexa-2,4-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-(methylamino)pentanoyl]pyrrolidine-2-carboxamide;ethane;2-methylpropane;(1,1,1-trifluoro-2-methylpropan-2-yl) formate is sourced from PubChem (CID 143360032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).