ethane;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[[1-[[2-[[(4Z,6Z)-1-(dimethylamino)-3-methyl-1-oxonona-4,6-dien-2-yl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C38H63F3N6O8 — CID 143351936

IUPACethane;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[[1-[[2-[[(4Z,6Z)-1-(dimethylamino)-3-methyl-1-oxonona-4,6-dien-2-yl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC.CC/C=C\C=C/C(C)C(NC(=O)CNC(=O)C(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(NC(=O)OC(C)(C)C(F)(F)F)C(C)C)C(=O)N(C)C
InChIInChI=1S/C36H57F3N6O8.C2H6/c1-11-12-13-14-16-23(6)28(32(50)44(9)10)42-26(46)20-40-31(49)29(47)24(19-21(2)3)41-30(48)25-17-15-18-45(25)33(51)27(22(4)5)43-34(52)53-35(7,8)36(37,38)39;1-2/h12-14,16,21-25,27-28H,11,15,17-20H2,1-10H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52);1-2H3/b13-12-,16-14-;
InChIKeyOWDDCAPJFHPVJR-CZOLOJNISA-N
MW788.95 g/mol
LogP4.04
Rot. Bonds18

About ethane;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[[1-[[2-[[(4Z,6Z)-1-(dimethylamino)-3-methyl-1-oxonona-4,6-dien-2-yl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

ethane;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[[1-[[2-[[(4Z,6Z)-1-(dimethylamino)-3-methyl-1-oxonona-4,6-dien-2-yl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 143351936) has the molecular formula C38H63F3N6O8 and a molecular weight of 788.95 g/mol. Its IUPAC name is ethane;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[[1-[[2-[[(4Z,6Z)-1-(dimethylamino)-3-methyl-1-oxonona-4,6-dien-2-yl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nameethane;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[[1-[[2-[[(4Z,6Z)-1-(dimethylamino)-3-methyl-1-oxonona-4,6-dien-2-yl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID143351936
Molecular FormulaC38H63F3N6O8
Molecular Weight788.95 g/mol
Exact Mass788.47
IUPAC Nameethane;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[[1-[[2-[[(4Z,6Z)-1-(dimethylamino)-3-methyl-1-oxonona-4,6-dien-2-yl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC.CC/C=C\C=C/C(C)C(NC(=O)CNC(=O)C(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(NC(=O)OC(C)(C)C(F)(F)F)C(C)C)C(=O)N(C)C
InChIInChI=1S/C36H57F3N6O8.C2H6/c1-11-12-13-14-16-23(6)28(32(50)44(9)10)42-26(46)20-40-31(49)29(47)24(19-21(2)3)41-30(48)25-17-15-18-45(25)33(51)27(22(4)5)43-34(52)53-35(7,8)36(37,38)39;1-2/h12-14,16,21-25,27-28H,11,15,17-20H2,1-10H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52);1-2H3/b13-12-,16-14-;
InChIKeyOWDDCAPJFHPVJR-CZOLOJNISA-N
XLogP4.04
TPSA183.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500788.95
LogP ≤ 54.04
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'}

Analyze ethane;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[[1-[[2-[[(4Z,6Z)-1-(dimethylamino)-3-methyl-1-oxonona-4,6-dien-2-yl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[[1-[[2-[[(4Z,6Z)-1-(dimethylamino)-3-methyl-1-oxonona-4,6-dien-2-yl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of ethane;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[[1-[[2-[[(4Z,6Z)-1-(dimethylamino)-3-methyl-1-oxonona-4,6-dien-2-yl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 143351936) is ethane;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[[1-[[2-[[(4Z,6Z)-1-(dimethylamino)-3-methyl-1-oxonona-4,6-dien-2-yl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for ethane;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[[1-[[2-[[(4Z,6Z)-1-(dimethylamino)-3-methyl-1-oxonona-4,6-dien-2-yl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for ethane;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[[1-[[2-[[(4Z,6Z)-1-(dimethylamino)-3-methyl-1-oxonona-4,6-dien-2-yl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC.CC/C=C\C=C/C(C)C(NC(=O)CNC(=O)C(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(NC(=O)OC(C)(C)C(F)(F)F)C(C)C)C(=O)N(C)C.
What is the InChIKey of ethane;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[[1-[[2-[[(4Z,6Z)-1-(dimethylamino)-3-methyl-1-oxonona-4,6-dien-2-yl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is OWDDCAPJFHPVJR-CZOLOJNISA-N. The full InChI is InChI=1S/C36H57F3N6O8.C2H6/c1-11-12-13-14-16-23(6)28(32(50)44(9)10)42-26(46)20-40-31(49)29(47)24(19-21(2)3)41-30(48)25-17-15-18-45(25)33(51)27(22(4)5)43-34(52)53-35(7,8)36(37,38)39;1-2/h12-14,16,21-25,27-28H,11,15,17-20H2,1-10H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52);1-2H3/b13-12-,16-14-;.
What are the key properties of ethane;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[[1-[[2-[[(4Z,6Z)-1-(dimethylamino)-3-methyl-1-oxonona-4,6-dien-2-yl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
ethane;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[[1-[[2-[[(4Z,6Z)-1-(dimethylamino)-3-methyl-1-oxonona-4,6-dien-2-yl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 788.95 g/mol, XLogP of 4.04, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[[1-[[2-[[(4Z,6Z)-1-(dimethylamino)-3-methyl-1-oxonona-4,6-dien-2-yl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 143351936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).